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

C32H43N9OS — CID 171595596

IUPAC(7S)-2'-amino-3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-1,4-diazepan-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(N2CC[C@H](N(C)C)C2)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1
InChIInChI=1S/C32H43N9OS/c1-20-18-39(4)13-7-14-41(20)26-16-25(40-15-10-21(19-40)38(2)3)35-31(36-26)28-22-8-5-11-32(29(22)42-37-28)12-6-9-24-27(32)23(17-33)30(34)43-24/h16,20-21H,5-15,18-19,34H2,1-4H3/t20-,21-,32-/m0/s1
InChIKeyDGCHCYSYGZCKSD-XTTQDGHVSA-N
MW601.83 g/mol
LogP4.28
Rot. Bonds4

About (7S)-2'-amino-3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-1,4-diazepan-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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-1,4-diazepan-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 171595596) has the molecular formula C32H43N9OS and a molecular weight of 601.83 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-1,4-diazepan-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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
PubChem CID171595596
Molecular FormulaC32H43N9OS
Molecular Weight601.83 g/mol
Exact Mass601.33
IUPAC Name(7S)-2'-amino-3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-1,4-diazepan-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(N2CC[C@H](N(C)C)C2)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1
InChIInChI=1S/C32H43N9OS/c1-20-18-39(4)13-7-14-41(20)26-16-25(40-15-10-21(19-40)38(2)3)35-31(36-26)28-22-8-5-11-32(29(22)42-37-28)12-6-9-24-27(32)23(17-33)30(34)43-24/h16,20-21H,5-15,18-19,34H2,1-4H3/t20-,21-,32-/m0/s1
InChIKeyDGCHCYSYGZCKSD-XTTQDGHVSA-N
XLogP4.28
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.83
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (7S)-2'-amino-3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-1,4-diazepan-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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Related Compounds

(S)-2-amino-3'-(2-((S)-2-methylpiperazin-1-yl)pyrimidin-4-yl)-5',6,6',7-tetrahydro-4'H,5H-spiro[benzo[b]thiophene-4,7'-benzo[d]isoxazole]-3-carbonitrile
CID 168268198
US20240174690, Example II-15
CID 168850463
US20240174690, Example II-148
CID 168850595
US20240174690, Example II-18
CID 168850598
US20240174690, Example II-149
CID 168850704
US20240174690, Example I-15
CID 168850708
US20240174690, Example II-185
CID 168850765
US20240174690, Example II-150
CID 168850789
US20240174690, Example II-151
CID 168850891
US20240174690, Example II-17
CID 168850981
US20240174690, Example II-11
CID 168850995
US20240174690, Example II-165
CID 170025455

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-1,4-diazepan-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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 171595596) is (7S)-2'-amino-3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-1,4-diazepan-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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-1,4-diazepan-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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-1,4-diazepan-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(N2CC[C@H](N(C)C)C2)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1.
What is the InChIKey of (7S)-2'-amino-3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-1,4-diazepan-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 DGCHCYSYGZCKSD-XTTQDGHVSA-N. The full InChI is InChI=1S/C32H43N9OS/c1-20-18-39(4)13-7-14-41(20)26-16-25(40-15-10-21(19-40)38(2)3)35-31(36-26)28-22-8-5-11-32(29(22)42-37-28)12-6-9-24-27(32)23(17-33)30(34)43-24/h16,20-21H,5-15,18-19,34H2,1-4H3/t20-,21-,32-/m0/s1.
What are the key properties of (7S)-2'-amino-3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-1,4-diazepan-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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-1,4-diazepan-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 601.83 g/mol, XLogP of 4.28, 4 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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(2S)-2,4-dimethyl-1,4-diazepan-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 171595596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).