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

C26H32N6O3 — CID 58809245

IUPAC(2S)-2-[[2-[[4-(1,3-benzodioxol-4-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
SMILESCC(C)[C@H](Nc1nc(CN2CCN(Cc3cccc4c3OCO4)CC2)nc2ccccc12)C(N)=O
InChIInChI=1S/C26H32N6O3/c1-17(2)23(25(27)33)30-26-19-7-3-4-8-20(19)28-22(29-26)15-32-12-10-31(11-13-32)14-18-6-5-9-21-24(18)35-16-34-21/h3-9,17,23H,10-16H2,1-2H3,(H2,27,33)(H,28,29,30)/t23-/m0/s1
InChIKeySNOFDDPFECFKCC-QHCPKHFHSA-N
MW476.58 g/mol
LogP2.60
Rot. Bonds8

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

(2S)-2-[[2-[[4-(1,3-benzodioxol-4-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide (PubChem CID 58809245) has the molecular formula C26H32N6O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is (2S)-2-[[2-[[4-(1,3-benzodioxol-4-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[[4-(1,3-benzodioxol-4-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
PubChem CID58809245
Molecular FormulaC26H32N6O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC Name(2S)-2-[[2-[[4-(1,3-benzodioxol-4-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
SMILESCC(C)[C@H](Nc1nc(CN2CCN(Cc3cccc4c3OCO4)CC2)nc2ccccc12)C(N)=O
InChIInChI=1S/C26H32N6O3/c1-17(2)23(25(27)33)30-26-19-7-3-4-8-20(19)28-22(29-26)15-32-12-10-31(11-13-32)14-18-6-5-9-21-24(18)35-16-34-21/h3-9,17,23H,10-16H2,1-2H3,(H2,27,33)(H,28,29,30)/t23-/m0/s1
InChIKeySNOFDDPFECFKCC-QHCPKHFHSA-N
XLogP2.60
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[4-(1,3-benzodioxol-4-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
The IUPAC name of (2S)-2-[[2-[[4-(1,3-benzodioxol-4-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide (CID 58809245) is (2S)-2-[[2-[[4-(1,3-benzodioxol-4-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[2-[[4-(1,3-benzodioxol-4-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[2-[[4-(1,3-benzodioxol-4-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide is CC(C)[C@H](Nc1nc(CN2CCN(Cc3cccc4c3OCO4)CC2)nc2ccccc12)C(N)=O.
What is the InChIKey of (2S)-2-[[2-[[4-(1,3-benzodioxol-4-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
The InChIKey is SNOFDDPFECFKCC-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H32N6O3/c1-17(2)23(25(27)33)30-26-19-7-3-4-8-20(19)28-22(29-26)15-32-12-10-31(11-13-32)14-18-6-5-9-21-24(18)35-16-34-21/h3-9,17,23H,10-16H2,1-2H3,(H2,27,33)(H,28,29,30)/t23-/m0/s1.
What are the key properties of (2S)-2-[[2-[[4-(1,3-benzodioxol-4-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
(2S)-2-[[2-[[4-(1,3-benzodioxol-4-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide has a molecular weight of 476.58 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[4-(1,3-benzodioxol-4-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide is sourced from PubChem (CID 58809245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).