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

C25H30Cl2N6O — CID 58808862

IUPAC(2S)-2-[[2-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
SMILESCC(C)[C@H](Nc1nc(CN2CCN(Cc3cccc(Cl)c3Cl)CC2)nc2ccccc12)C(N)=O
InChIInChI=1S/C25H30Cl2N6O/c1-16(2)23(24(28)34)31-25-18-7-3-4-9-20(18)29-21(30-25)15-33-12-10-32(11-13-33)14-17-6-5-8-19(26)22(17)27/h3-9,16,23H,10-15H2,1-2H3,(H2,28,34)(H,29,30,31)/t23-/m0/s1
InChIKeyXNYIETRDWSHMPV-QHCPKHFHSA-N
MW501.46 g/mol
LogP4.18
Rot. Bonds8

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

(2S)-2-[[2-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide (PubChem CID 58808862) has the molecular formula C25H30Cl2N6O and a molecular weight of 501.46 g/mol. Its IUPAC name is (2S)-2-[[2-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
PubChem CID58808862
Molecular FormulaC25H30Cl2N6O
Molecular Weight501.46 g/mol
Exact Mass500.19
IUPAC Name(2S)-2-[[2-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
SMILESCC(C)[C@H](Nc1nc(CN2CCN(Cc3cccc(Cl)c3Cl)CC2)nc2ccccc12)C(N)=O
InChIInChI=1S/C25H30Cl2N6O/c1-16(2)23(24(28)34)31-25-18-7-3-4-9-20(18)29-21(30-25)15-33-12-10-32(11-13-33)14-17-6-5-8-19(26)22(17)27/h3-9,16,23H,10-15H2,1-2H3,(H2,28,34)(H,29,30,31)/t23-/m0/s1
InChIKeyXNYIETRDWSHMPV-QHCPKHFHSA-N
XLogP4.18
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2S)-2-[[2-[(4-acetylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808976
(2S)-3-methyl-2-[[2-[[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809182
(2S)-2-[[2-[[4-(1,3-benzodioxol-4-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58809245
(2S)-2-[[2-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808866
(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-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808970
(2S)-3-methyl-2-[[2-[[4-(3-phenylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809179
(2S)-2-[[2-[[4-[2-(iodomethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 89381203
4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-(3-chlorophenyl)piperazine-1-carboxamide
CID 58809395
(2S)-3-methyl-2-[[2-[[4-(3-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809159
(2S)-3-methyl-2-[[2-[[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809488
(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-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
The IUPAC name of (2S)-2-[[2-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide (CID 58808862) is (2S)-2-[[2-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[2-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[2-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide is CC(C)[C@H](Nc1nc(CN2CCN(Cc3cccc(Cl)c3Cl)CC2)nc2ccccc12)C(N)=O.
What is the InChIKey of (2S)-2-[[2-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
The InChIKey is XNYIETRDWSHMPV-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H30Cl2N6O/c1-16(2)23(24(28)34)31-25-18-7-3-4-9-20(18)29-21(30-25)15-33-12-10-32(11-13-33)14-17-6-5-8-19(26)22(17)27/h3-9,16,23H,10-15H2,1-2H3,(H2,28,34)(H,29,30,31)/t23-/m0/s1.
What are the key properties of (2S)-2-[[2-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
(2S)-2-[[2-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide has a molecular weight of 501.46 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide is sourced from PubChem (CID 58808862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).