N-[3-[[(E,2R)-7-(dimethylamino)-2-methyl-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carboxamide

C30H37N9O4 — CID 159104137

IUPACN-[3-[[(E,2R)-7-(dimethylamino)-2-methyl-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carboxamide
SMILESCCCNc1nc(NC(=O)Nc2ccncc2)ncc1C(=O)Nc1cccc(NC(=O)[C@H](C)CC(=O)/C=C/CN(C)C)c1
InChIInChI=1S/C30H37N9O4/c1-5-13-32-26-25(19-33-29(37-26)38-30(43)36-21-11-14-31-15-12-21)28(42)35-23-9-6-8-22(18-23)34-27(41)20(2)17-24(40)10-7-16-39(3)4/h6-12,14-15,18-20H,5,13,16-17H2,1-4H3,(H,34,41)(H,35,42)(H3,31,32,33,36,37,38,43)/b10-7+/t20-/m1/s1
InChIKeyKDQVGONFHHYCJB-JRMCHAMMSA-N
MW587.69 g/mol
LogP4.24
Rot. Bonds14

About N-[3-[[(E,2R)-7-(dimethylamino)-2-methyl-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carboxamide

N-[3-[[(E,2R)-7-(dimethylamino)-2-methyl-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carboxamide (PubChem CID 159104137) has the molecular formula C30H37N9O4 and a molecular weight of 587.69 g/mol. Its IUPAC name is N-[3-[[(E,2R)-7-(dimethylamino)-2-methyl-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-[[(E,2R)-7-(dimethylamino)-2-methyl-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carboxamide
PubChem CID159104137
Molecular FormulaC30H37N9O4
Molecular Weight587.69 g/mol
Exact Mass587.30
IUPAC NameN-[3-[[(E,2R)-7-(dimethylamino)-2-methyl-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carboxamide
SMILESCCCNc1nc(NC(=O)Nc2ccncc2)ncc1C(=O)Nc1cccc(NC(=O)[C@H](C)CC(=O)/C=C/CN(C)C)c1
InChIInChI=1S/C30H37N9O4/c1-5-13-32-26-25(19-33-29(37-26)38-30(43)36-21-11-14-31-15-12-21)28(42)35-23-9-6-8-22(18-23)34-27(41)20(2)17-24(40)10-7-16-39(3)4/h6-12,14-15,18-20H,5,13,16-17H2,1-4H3,(H,34,41)(H,35,42)(H3,31,32,33,36,37,38,43)/b10-7+/t20-/m1/s1
InChIKeyKDQVGONFHHYCJB-JRMCHAMMSA-N
XLogP4.24
TPSA170.34 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.69
LogP ≤ 54.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[[(E,2R)-7-(dimethylamino)-2-methyl-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carboxamide with MolForge

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Related Compounds

N-[3-[[(E,2R)-7-(dimethylamino)-2-methyl-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
CID 148788357
tert-butyl N-methyl-N-[(2S)-1-oxo-1-[3-[[4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carbonyl]amino]anilino]propan-2-yl]carbamate
CID 90052585
N-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]propanoylamino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
CID 90052252
tert-butyl N-methyl-N-[2-oxo-2-[3-[[4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carbonyl]amino]propylamino]ethyl]carbamate
CID 90052555
N-[3-[[(E)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
CID 148683748
2-(4-carbamoylanilino)-N-[3-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]propanoyl]amino]propyl]-4-(propylamino)pyrimidine-5-carboxamide
CID 90052724
N-[3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
CID 90051827
2-(4-cyanoanilino)-N-[3-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)pyrimidine-5-carboxamide
CID 158711655
N-[3-[[2-[[(E)-4-(4-methylpiperazin-1-yl)but-2-enoyl]amino]acetyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
CID 90052000
N-[3-chloro-5-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
CID 147731482
2-(4-carbamoylanilino)-4-(propylamino)-N-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]pyrimidine-5-carboxamide
CID 90052474
2-(4-carbamoylanilino)-N-[3-[[1-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methylpropan-2-yl]amino]propyl]-4-(propylamino)pyrimidine-5-carboxamide
CID 90052712

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(E,2R)-7-(dimethylamino)-2-methyl-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-[3-[[(E,2R)-7-(dimethylamino)-2-methyl-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carboxamide (CID 159104137) is N-[3-[[(E,2R)-7-(dimethylamino)-2-methyl-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-[[(E,2R)-7-(dimethylamino)-2-methyl-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-[3-[[(E,2R)-7-(dimethylamino)-2-methyl-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carboxamide is CCCNc1nc(NC(=O)Nc2ccncc2)ncc1C(=O)Nc1cccc(NC(=O)[C@H](C)CC(=O)/C=C/CN(C)C)c1.
What is the InChIKey of N-[3-[[(E,2R)-7-(dimethylamino)-2-methyl-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carboxamide?
The InChIKey is KDQVGONFHHYCJB-JRMCHAMMSA-N. The full InChI is InChI=1S/C30H37N9O4/c1-5-13-32-26-25(19-33-29(37-26)38-30(43)36-21-11-14-31-15-12-21)28(42)35-23-9-6-8-22(18-23)34-27(41)20(2)17-24(40)10-7-16-39(3)4/h6-12,14-15,18-20H,5,13,16-17H2,1-4H3,(H,34,41)(H,35,42)(H3,31,32,33,36,37,38,43)/b10-7+/t20-/m1/s1.
What are the key properties of N-[3-[[(E,2R)-7-(dimethylamino)-2-methyl-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carboxamide?
N-[3-[[(E,2R)-7-(dimethylamino)-2-methyl-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carboxamide has a molecular weight of 587.69 g/mol, XLogP of 4.24, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(E,2R)-7-(dimethylamino)-2-methyl-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 159104137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).