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

C31H41N9OS — CID 168850362

IUPAC(7S)-2'-amino-3-[4-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESC[C@H]1CN(C)CCCN1c1cc(N2CCN(C)CC2)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1
InChIInChI=1S/C31H41N9OS/c1-20-19-38(3)11-6-12-40(20)25-17-24(39-15-13-37(2)14-16-39)34-30(35-25)27-21-7-4-9-31(28(21)41-36-27)10-5-8-23-26(31)22(18-32)29(33)42-23/h17,20H,4-16,19,33H2,1-3H3/t20-,31-/m0/s1
InChIKeyZNRNWQQVBXCLRX-GEFUHLBYSA-N
MW587.80 g/mol
LogP3.89
Rot. Bonds3

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

(7S)-2'-amino-3-[4-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 168850362) has the molecular formula C31H41N9OS and a molecular weight of 587.80 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

Compound Name(7S)-2'-amino-3-[4-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
PubChem CID168850362
Molecular FormulaC31H41N9OS
Molecular Weight587.80 g/mol
Exact Mass587.32
IUPAC Name(7S)-2'-amino-3-[4-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESC[C@H]1CN(C)CCCN1c1cc(N2CCN(C)CC2)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1
InChIInChI=1S/C31H41N9OS/c1-20-19-38(3)11-6-12-40(20)25-17-24(39-15-13-37(2)14-16-39)34-30(35-25)27-21-7-4-9-31(28(21)41-36-27)10-5-8-23-26(31)22(18-32)29(33)42-23/h17,20H,4-16,19,33H2,1-3H3/t20-,31-/m0/s1
InChIKeyZNRNWQQVBXCLRX-GEFUHLBYSA-N
XLogP3.89
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.80
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[4-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The IUPAC name of (7S)-2'-amino-3-[4-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 168850362) is (7S)-2'-amino-3-[4-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.
What is the SMILES notation for (7S)-2'-amino-3-[4-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The canonical SMILES for (7S)-2'-amino-3-[4-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is C[C@H]1CN(C)CCCN1c1cc(N2CCN(C)CC2)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1.
What is the InChIKey of (7S)-2'-amino-3-[4-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The InChIKey is ZNRNWQQVBXCLRX-GEFUHLBYSA-N. The full InChI is InChI=1S/C31H41N9OS/c1-20-19-38(3)11-6-12-40(20)25-17-24(39-15-13-37(2)14-16-39)34-30(35-25)27-21-7-4-9-31(28(21)41-36-27)10-5-8-23-26(31)22(18-32)29(33)42-23/h17,20H,4-16,19,33H2,1-3H3/t20-,31-/m0/s1.
What are the key properties of (7S)-2'-amino-3-[4-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
(7S)-2'-amino-3-[4-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 587.80 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2'-amino-3-[4-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 168850362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).