2-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile

C25H25N9O2 — CID 171755609

IUPAC2-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile
SMILESCN1CCN(c2ccc(Nc3ncc(C#N)c(Nc4cccc(N5CCCC5=O)n4)n3)cc2)CC1=O
InChIInChI=1S/C25H25N9O2/c1-32-12-13-33(16-23(32)36)19-9-7-18(8-10-19)28-25-27-15-17(14-26)24(31-25)30-20-4-2-5-21(29-20)34-11-3-6-22(34)35/h2,4-5,7-10,15H,3,6,11-13,16H2,1H3,(H2,27,28,29,30,31)
InChIKeyOUUKEHRXNYDTEX-UHFFFAOYSA-N
MW483.54 g/mol
LogP2.64
Rot. Bonds6

About 2-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile

2-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile (PubChem CID 171755609) has the molecular formula C25H25N9O2 and a molecular weight of 483.54 g/mol. Its IUPAC name is 2-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile
PubChem CID171755609
Molecular FormulaC25H25N9O2
Molecular Weight483.54 g/mol
Exact Mass483.21
IUPAC Name2-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile
SMILESCN1CCN(c2ccc(Nc3ncc(C#N)c(Nc4cccc(N5CCCC5=O)n4)n3)cc2)CC1=O
InChIInChI=1S/C25H25N9O2/c1-32-12-13-33(16-23(32)36)19-9-7-18(8-10-19)28-25-27-15-17(14-26)24(31-25)30-20-4-2-5-21(29-20)34-11-3-6-22(34)35/h2,4-5,7-10,15H,3,6,11-13,16H2,1H3,(H2,27,28,29,30,31)
InChIKeyOUUKEHRXNYDTEX-UHFFFAOYSA-N
XLogP2.64
TPSA130.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile
CID 171755675
2-[(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile
CID 171755641
2-[3-(methoxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile
CID 171755662
4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidine-5-carbonitrile
CID 167247972
2-[(2,11-dimethyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile
CID 171605868
4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(5-ethynyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carbonitrile
CID 167247796
2-[(5-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[[6-[(1-oxothiolan-1-ylidene)amino]-2-pyridinyl]amino]pyrimidine-5-carbonitrile
CID 167247824
2-[[5-cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride
CID 44526756
6-(4-methyl-3-oxopiperazin-1-yl)pyridine-2-carbonitrile
CID 64681399
4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[[(4S)-6-methyl-6-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-10-yl]amino]pyrimidine-5-carbonitrile
CID 171606089
2-[[(9aS)-2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl]amino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile
CID 171605733
4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[[5-(2-hydroxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidine-5-carbonitrile
CID 167248424

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile (CID 171755609) is 2-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile is CN1CCN(c2ccc(Nc3ncc(C#N)c(Nc4cccc(N5CCCC5=O)n4)n3)cc2)CC1=O.
What is the InChIKey of 2-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is OUUKEHRXNYDTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N9O2/c1-32-12-13-33(16-23(32)36)19-9-7-18(8-10-19)28-25-27-15-17(14-26)24(31-25)30-20-4-2-5-21(29-20)34-11-3-6-22(34)35/h2,4-5,7-10,15H,3,6,11-13,16H2,1H3,(H2,27,28,29,30,31).
What are the key properties of 2-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile?
2-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 483.54 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 171755609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).