(4S)-2-amino-4-[3-[4-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

C32H45N9OS — CID 170025415

IUPAC(4S)-2-amino-4-[3-[4-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESCCCc1c(-c2nc(N3CCN(C)CC3)cc(N3CCCN(C)C[C@@H]3C)n2)noc1[C@@]1(C)CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C32H45N9OS/c1-6-9-22-28(37-42-29(22)32(3)11-7-10-24-27(32)23(19-33)30(34)43-24)31-35-25(40-16-14-38(4)15-17-40)18-26(36-31)41-13-8-12-39(5)20-21(41)2/h18,21H,6-17,20,34H2,1-5H3/t21-,32-/m0/s1
InChIKeyOXUZDMHNSYARNJ-MNAQKMTRSA-N
MW603.84 g/mol
LogP4.52
Rot. Bonds6

About (4S)-2-amino-4-[3-[4-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

(4S)-2-amino-4-[3-[4-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 170025415) has the molecular formula C32H45N9OS and a molecular weight of 603.84 g/mol. Its IUPAC name is (4S)-2-amino-4-[3-[4-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-[3-[4-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
PubChem CID170025415
Molecular FormulaC32H45N9OS
Molecular Weight603.84 g/mol
Exact Mass603.35
IUPAC Name(4S)-2-amino-4-[3-[4-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESCCCc1c(-c2nc(N3CCN(C)CC3)cc(N3CCCN(C)C[C@@H]3C)n2)noc1[C@@]1(C)CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C32H45N9OS/c1-6-9-22-28(37-42-29(22)32(3)11-7-10-24-27(32)23(19-33)30(34)43-24)31-35-25(40-16-14-38(4)15-17-40)18-26(36-31)41-13-8-12-39(5)20-21(41)2/h18,21H,6-17,20,34H2,1-5H3/t21-,32-/m0/s1
InChIKeyOXUZDMHNSYARNJ-MNAQKMTRSA-N
XLogP4.52
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.84
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (4S)-2-amino-4-[3-[4-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[3-[4-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-[3-[4-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 170025415) is (4S)-2-amino-4-[3-[4-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-[3-[4-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-[3-[4-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is CCCc1c(-c2nc(N3CCN(C)CC3)cc(N3CCCN(C)C[C@@H]3C)n2)noc1[C@@]1(C)CCCc2sc(N)c(C#N)c21.
What is the InChIKey of (4S)-2-amino-4-[3-[4-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The InChIKey is OXUZDMHNSYARNJ-MNAQKMTRSA-N. The full InChI is InChI=1S/C32H45N9OS/c1-6-9-22-28(37-42-29(22)32(3)11-7-10-24-27(32)23(19-33)30(34)43-24)31-35-25(40-16-14-38(4)15-17-40)18-26(36-31)41-13-8-12-39(5)20-21(41)2/h18,21H,6-17,20,34H2,1-5H3/t21-,32-/m0/s1.
What are the key properties of (4S)-2-amino-4-[3-[4-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
(4S)-2-amino-4-[3-[4-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 603.84 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-[3-[4-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170025415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).