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

C20H28N6O2 — CID 58808976

IUPAC(2S)-2-[[2-[(4-acetylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]-3-methylbutanamide
SMILESCC(=O)N1CCN(Cc2nc(N[C@H](C(N)=O)C(C)C)c3ccccc3n2)CC1
InChIInChI=1S/C20H28N6O2/c1-13(2)18(19(21)28)24-20-15-6-4-5-7-16(15)22-17(23-20)12-25-8-10-26(11-9-25)14(3)27/h4-7,13,18H,8-12H2,1-3H3,(H2,21,28)(H,22,23,24)/t18-/m0/s1
InChIKeyBYTNDXTYWUPHJI-SFHVURJKSA-N
MW384.48 g/mol
LogP1.22
Rot. Bonds6

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

(2S)-2-[[2-[(4-acetylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]-3-methylbutanamide (PubChem CID 58808976) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is (2S)-2-[[2-[(4-acetylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[(4-acetylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]-3-methylbutanamide
PubChem CID58808976
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name(2S)-2-[[2-[(4-acetylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]-3-methylbutanamide
SMILESCC(=O)N1CCN(Cc2nc(N[C@H](C(N)=O)C(C)C)c3ccccc3n2)CC1
InChIInChI=1S/C20H28N6O2/c1-13(2)18(19(21)28)24-20-15-6-4-5-7-16(15)22-17(23-20)12-25-8-10-26(11-9-25)14(3)27/h4-7,13,18H,8-12H2,1-3H3,(H2,21,28)(H,22,23,24)/t18-/m0/s1
InChIKeyBYTNDXTYWUPHJI-SFHVURJKSA-N
XLogP1.22
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-methyl-2-[[2-[[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809182
(2S)-2-[[2-[[4-[2-(iodomethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 89381203
(2S)-3-methyl-2-[[2-[[4-(2-phenylbenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809089
(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)-2-[[2-[[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808918
4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 58808890
4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 58808931
(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-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809752
(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-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808970

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(4-acetylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
The IUPAC name of (2S)-2-[[2-[(4-acetylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]-3-methylbutanamide (CID 58808976) is (2S)-2-[[2-[(4-acetylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[2-[(4-acetylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[2-[(4-acetylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]-3-methylbutanamide is CC(=O)N1CCN(Cc2nc(N[C@H](C(N)=O)C(C)C)c3ccccc3n2)CC1.
What is the InChIKey of (2S)-2-[[2-[(4-acetylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
The InChIKey is BYTNDXTYWUPHJI-SFHVURJKSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-13(2)18(19(21)28)24-20-15-6-4-5-7-16(15)22-17(23-20)12-25-8-10-26(11-9-25)14(3)27/h4-7,13,18H,8-12H2,1-3H3,(H2,21,28)(H,22,23,24)/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-[(4-acetylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
(2S)-2-[[2-[(4-acetylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]-3-methylbutanamide has a molecular weight of 384.48 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(4-acetylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]-3-methylbutanamide is sourced from PubChem (CID 58808976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).