(2S)-2-[[2-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide

C26H31N7O — CID 58808970

IUPAC(2S)-2-[[2-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
SMILESCC(C)[C@H](Nc1nc(CN2CCN(Cc3ccc(C#N)cc3)CC2)nc2ccccc12)C(N)=O
InChIInChI=1S/C26H31N7O/c1-18(2)24(25(28)34)31-26-21-5-3-4-6-22(21)29-23(30-26)17-33-13-11-32(12-14-33)16-20-9-7-19(15-27)8-10-20/h3-10,18,24H,11-14,16-17H2,1-2H3,(H2,28,34)(H,29,30,31)/t24-/m0/s1
InChIKeyQYNYQNZHTPIEDQ-DEOSSOPVSA-N
MW457.58 g/mol
LogP2.74
Rot. Bonds8

About (2S)-2-[[2-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide

(2S)-2-[[2-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide (PubChem CID 58808970) has the molecular formula C26H31N7O and a molecular weight of 457.58 g/mol. Its IUPAC name is (2S)-2-[[2-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
PubChem CID58808970
Molecular FormulaC26H31N7O
Molecular Weight457.58 g/mol
Exact Mass457.26
IUPAC Name(2S)-2-[[2-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
SMILESCC(C)[C@H](Nc1nc(CN2CCN(Cc3ccc(C#N)cc3)CC2)nc2ccccc12)C(N)=O
InChIInChI=1S/C26H31N7O/c1-18(2)24(25(28)34)31-26-21-5-3-4-6-22(21)29-23(30-26)17-33-13-11-32(12-14-33)16-20-9-7-19(15-27)8-10-20/h3-10,18,24H,11-14,16-17H2,1-2H3,(H2,28,34)(H,29,30,31)/t24-/m0/s1
InChIKeyQYNYQNZHTPIEDQ-DEOSSOPVSA-N
XLogP2.74
TPSA111.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide with MolForge

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Related Compounds

(2S)-3-methyl-2-[[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809752
(2S)-2-[[2-[(4-acetylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808976
(2S)-2-[[2-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808862
(2S)-3-methyl-2-[[2-[[4-(3-phenylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809179
(2S)-3-methyl-2-[[2-[[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809182
(2S)-3-methyl-2-[[2-[[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809488
(2S)-2-[[2-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808866
(2S)-2-[[2-[[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808918
(2S)-3-methyl-2-[[2-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809687
(2S)-3-methyl-2-[[2-[[4-(2-phenylbenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809089
(2S)-2-[[2-[[4-(1,3-benzodioxol-4-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58809245
(2S)-3-methyl-2-[[2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58808852

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
The IUPAC name of (2S)-2-[[2-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide (CID 58808970) is (2S)-2-[[2-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[2-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[2-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide is CC(C)[C@H](Nc1nc(CN2CCN(Cc3ccc(C#N)cc3)CC2)nc2ccccc12)C(N)=O.
What is the InChIKey of (2S)-2-[[2-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
The InChIKey is QYNYQNZHTPIEDQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H31N7O/c1-18(2)24(25(28)34)31-26-21-5-3-4-6-22(21)29-23(30-26)17-33-13-11-32(12-14-33)16-20-9-7-19(15-27)8-10-20/h3-10,18,24H,11-14,16-17H2,1-2H3,(H2,28,34)(H,29,30,31)/t24-/m0/s1.
What are the key properties of (2S)-2-[[2-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
(2S)-2-[[2-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide has a molecular weight of 457.58 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide is sourced from PubChem (CID 58808970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).