3-[1-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxypropanamide;2-amino-4-methyl-6-[[(1S)-1-[4-oxo-5-[4-(3-oxobutyl)piperidin-1-yl]-3-phenylquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile

C63H71N17O5 — CID 161234267

IUPAC3-[1-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxypropanamide;2-amino-4-methyl-6-[[(1S)-1-[4-oxo-5-[4-(3-oxobutyl)piperidin-1-yl]-3-phenylquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile
SMILESCC[C@H](Nc1nc(N)nc(C)c1C#N)c1nc2cccc(N3CCC(CCC(=O)NO)CC3)c2c(=O)n1-c1ccccc1.CC[C@H](Nc1nc(N)nc(C)c1C#N)c1nc2cccc(N3CCC(CCC(C)=O)CC3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C32H36N8O2.C31H35N9O3/c1-4-25(36-29-24(19-33)21(3)35-32(34)38-29)30-37-26-11-8-12-27(39-17-15-22(16-18-39)14-13-20(2)41)28(26)31(42)40(30)23-9-6-5-7-10-23;1-3-23(35-28-22(18-32)19(2)34-31(33)37-28)29-36-24-10-7-11-25(27(24)30(42)40(29)21-8-5-4-6-9-21)39-16-14-20(15-17-39)12-13-26(41)38-43/h5-12,22,25H,4,13-18H2,1-3H3,(H3,34,35,36,38);4-11,20,23,43H,3,12-17H2,1-2H3,(H,38,41)(H3,33,34,35,37)/t25-;23-/m00/s1
InChIKeyUZDWEEZIHKCRFQ-ZNQXDKMNSA-N
MW1146.37 g/mol
LogP9.09
Rot. Bonds18

About 3-[1-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxypropanamide;2-amino-4-methyl-6-[[(1S)-1-[4-oxo-5-[4-(3-oxobutyl)piperidin-1-yl]-3-phenylquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile

3-[1-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxypropanamide;2-amino-4-methyl-6-[[(1S)-1-[4-oxo-5-[4-(3-oxobutyl)piperidin-1-yl]-3-phenylquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile (PubChem CID 161234267) has the molecular formula C63H71N17O5 and a molecular weight of 1146.37 g/mol. Its IUPAC name is 3-[1-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxypropanamide;2-amino-4-methyl-6-[[(1S)-1-[4-oxo-5-[4-(3-oxobutyl)piperidin-1-yl]-3-phenylquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-[1-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxypropanamide;2-amino-4-methyl-6-[[(1S)-1-[4-oxo-5-[4-(3-oxobutyl)piperidin-1-yl]-3-phenylquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile
PubChem CID161234267
Molecular FormulaC63H71N17O5
Molecular Weight1146.37 g/mol
Exact Mass1145.58
IUPAC Name3-[1-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxypropanamide;2-amino-4-methyl-6-[[(1S)-1-[4-oxo-5-[4-(3-oxobutyl)piperidin-1-yl]-3-phenylquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile
SMILESCC[C@H](Nc1nc(N)nc(C)c1C#N)c1nc2cccc(N3CCC(CCC(=O)NO)CC3)c2c(=O)n1-c1ccccc1.CC[C@H](Nc1nc(N)nc(C)c1C#N)c1nc2cccc(N3CCC(CCC(C)=O)CC3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C32H36N8O2.C31H35N9O3/c1-4-25(36-29-24(19-33)21(3)35-32(34)38-29)30-37-26-11-8-12-27(39-17-15-22(16-18-39)14-13-20(2)41)28(26)31(42)40(30)23-9-6-5-7-10-23;1-3-23(35-28-22(18-32)19(2)34-31(33)37-28)29-36-24-10-7-11-25(27(24)30(42)40(29)21-8-5-4-6-9-21)39-16-14-20(15-17-39)12-13-26(41)38-43/h5-12,22,25H,4,13-18H2,1-3H3,(H3,34,35,36,38);4-11,20,23,43H,3,12-17H2,1-2H3,(H,38,41)(H3,33,34,35,37)/t25-;23-/m00/s1
InChIKeyUZDWEEZIHKCRFQ-ZNQXDKMNSA-N
XLogP9.09
TPSA317.90 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001146.37
LogP ≤ 59.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[1-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxypropanamide;2-amino-4-methyl-6-[[(1S)-1-[4-oxo-5-[4-(3-oxobutyl)piperidin-1-yl]-3-phenylquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

2-[1-[2-[1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxyacetamide
CID 137368244
2-[1-[2-[(1S)-1-[(5-cyano-2,6-dimethylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxyacetamide
CID 159954452
tert-butyl N-[(1S)-1-[4-oxo-5-[4-(3-oxobutyl)piperidin-1-yl]-3-phenylquinazolin-2-yl]propyl]carbamate
CID 160977053
4-[[[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-methylamino]methyl]-N-hydroxybenzamide
CID 142506154
tert-butyl 4-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572244
6-[2-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide
CID 142506119
(E)-3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-cyclopropylprop-2-enamide
CID 76900810
4-[[[2-[(1S)-1-[(6-amino-5-cyano-2-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]-N-hydroxybenzamide;4-[[[2-[(1S)-1-[(5-cyano-2,6-dimethylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]-N-hydroxybenzamide;6-[2-[(1S)-1-[(2,5-dimethylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide
CID 160920476
3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-ethyl-N-methylprop-2-enamide
CID 123224189
3-[2-amino-4-methyl-6-[1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-2-[(cyclopropylamino)methyl]prop-2-enal
CID 123196159
6-[[2-[(1S)-1-[(5-cyano-2,6-dimethylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]-N-hydroxyhexanamide;5-[[2-[(1S)-1-[(5-cyano-2,6-dimethylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]-N-hydroxypentanamide;2-[[2-[(1S)-1-[(5-cyano-2,6-dimethylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
CID 158124446
2,4-diamino-6-[[(1S)-1-[3-(6-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile
CID 86763073

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxypropanamide;2-amino-4-methyl-6-[[(1S)-1-[4-oxo-5-[4-(3-oxobutyl)piperidin-1-yl]-3-phenylquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 3-[1-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxypropanamide;2-amino-4-methyl-6-[[(1S)-1-[4-oxo-5-[4-(3-oxobutyl)piperidin-1-yl]-3-phenylquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile (CID 161234267) is 3-[1-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxypropanamide;2-amino-4-methyl-6-[[(1S)-1-[4-oxo-5-[4-(3-oxobutyl)piperidin-1-yl]-3-phenylquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 3-[1-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxypropanamide;2-amino-4-methyl-6-[[(1S)-1-[4-oxo-5-[4-(3-oxobutyl)piperidin-1-yl]-3-phenylquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 3-[1-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxypropanamide;2-amino-4-methyl-6-[[(1S)-1-[4-oxo-5-[4-(3-oxobutyl)piperidin-1-yl]-3-phenylquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile is CC[C@H](Nc1nc(N)nc(C)c1C#N)c1nc2cccc(N3CCC(CCC(=O)NO)CC3)c2c(=O)n1-c1ccccc1.CC[C@H](Nc1nc(N)nc(C)c1C#N)c1nc2cccc(N3CCC(CCC(C)=O)CC3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-[1-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxypropanamide;2-amino-4-methyl-6-[[(1S)-1-[4-oxo-5-[4-(3-oxobutyl)piperidin-1-yl]-3-phenylquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is UZDWEEZIHKCRFQ-ZNQXDKMNSA-N. The full InChI is InChI=1S/C32H36N8O2.C31H35N9O3/c1-4-25(36-29-24(19-33)21(3)35-32(34)38-29)30-37-26-11-8-12-27(39-17-15-22(16-18-39)14-13-20(2)41)28(26)31(42)40(30)23-9-6-5-7-10-23;1-3-23(35-28-22(18-32)19(2)34-31(33)37-28)29-36-24-10-7-11-25(27(24)30(42)40(29)21-8-5-4-6-9-21)39-16-14-20(15-17-39)12-13-26(41)38-43/h5-12,22,25H,4,13-18H2,1-3H3,(H3,34,35,36,38);4-11,20,23,43H,3,12-17H2,1-2H3,(H,38,41)(H3,33,34,35,37)/t25-;23-/m00/s1.
What are the key properties of 3-[1-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxypropanamide;2-amino-4-methyl-6-[[(1S)-1-[4-oxo-5-[4-(3-oxobutyl)piperidin-1-yl]-3-phenylquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile?
3-[1-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxypropanamide;2-amino-4-methyl-6-[[(1S)-1-[4-oxo-5-[4-(3-oxobutyl)piperidin-1-yl]-3-phenylquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 1146.37 g/mol, XLogP of 9.09, 18 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]piperidin-4-yl]-N-hydroxypropanamide;2-amino-4-methyl-6-[[(1S)-1-[4-oxo-5-[4-(3-oxobutyl)piperidin-1-yl]-3-phenylquinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 161234267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).