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

C30H37N9OS — CID 168850414

IUPAC(4S)-2-amino-4-methyl-4-[3-[4-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESCCCc1c(-c2nc(-c3ccn(C)n3)cc(N3CCCNC[C@@H]3C)n2)noc1[C@@]1(C)CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C30H37N9OS/c1-5-8-19-26(37-40-27(19)30(3)11-6-9-23-25(30)20(16-31)28(32)41-23)29-34-22(21-10-14-38(4)36-21)15-24(35-29)39-13-7-12-33-17-18(39)2/h10,14-15,18,33H,5-9,11-13,17,32H2,1-4H3/t18-,30-/m0/s1
InChIKeyKCUPFGXQZZGYKK-PBYQXAPXSA-N
MW571.76 g/mol
LogP4.83
Rot. Bonds6

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

(4S)-2-amino-4-methyl-4-[3-[4-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 168850414) has the molecular formula C30H37N9OS and a molecular weight of 571.76 g/mol. Its IUPAC name is (4S)-2-amino-4-methyl-4-[3-[4-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-methyl-4-[3-[4-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
PubChem CID168850414
Molecular FormulaC30H37N9OS
Molecular Weight571.76 g/mol
Exact Mass571.28
IUPAC Name(4S)-2-amino-4-methyl-4-[3-[4-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESCCCc1c(-c2nc(-c3ccn(C)n3)cc(N3CCCNC[C@@H]3C)n2)noc1[C@@]1(C)CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C30H37N9OS/c1-5-8-19-26(37-40-27(19)30(3)11-6-9-23-25(30)20(16-31)28(32)41-23)29-34-22(21-10-14-38(4)36-21)15-24(35-29)39-13-7-12-33-17-18(39)2/h10,14-15,18,33H,5-9,11-13,17,32H2,1-4H3/t18-,30-/m0/s1
InChIKeyKCUPFGXQZZGYKK-PBYQXAPXSA-N
XLogP4.83
TPSA134.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.76
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (4S)-2-amino-4-methyl-4-[3-[4-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-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-methyl-4-[3-[4-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-methyl-4-[3-[4-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 168850414) is (4S)-2-amino-4-methyl-4-[3-[4-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-methyl-4-[3-[4-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-methyl-4-[3-[4-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is CCCc1c(-c2nc(-c3ccn(C)n3)cc(N3CCCNC[C@@H]3C)n2)noc1[C@@]1(C)CCCc2sc(N)c(C#N)c21.
What is the InChIKey of (4S)-2-amino-4-methyl-4-[3-[4-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The InChIKey is KCUPFGXQZZGYKK-PBYQXAPXSA-N. The full InChI is InChI=1S/C30H37N9OS/c1-5-8-19-26(37-40-27(19)30(3)11-6-9-23-25(30)20(16-31)28(32)41-23)29-34-22(21-10-14-38(4)36-21)15-24(35-29)39-13-7-12-33-17-18(39)2/h10,14-15,18,33H,5-9,11-13,17,32H2,1-4H3/t18-,30-/m0/s1.
What are the key properties of (4S)-2-amino-4-methyl-4-[3-[4-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
(4S)-2-amino-4-methyl-4-[3-[4-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 571.76 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-methyl-4-[3-[4-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168850414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).