(4S)-2-amino-3-cyano-N-[6-(2,8-diazaspiro[4.5]decan-8-yl)-2-[(2S)-4-(3-methoxypropyl)-2-methyl-1,4-diazepan-1-yl]pyrimidine-4-carboximidoyl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide

About (4S)-2-amino-3-cyano-N-[6-(2,8-diazaspiro[4.5]decan-8-yl)-2-[(2S)-4-(3-methoxypropyl)-2-methyl-1,4-diazepan-1-yl]pyrimidine-4-carboximidoyl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide

(4S)-2-amino-3-cyano-N-[6-(2,8-diazaspiro[4.5]decan-8-yl)-2-[(2S)-4-(3-methoxypropyl)-2-methyl-1,4-diazepan-1-yl]pyrimidine-4-carboximidoyl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide (PubChem CID 162376059) has the molecular formula C34H50N10O2S and a molecular weight of 662.91 g/mol. Its IUPAC name is (4S)-2-amino-3-cyano-N-[6-(2,8-diazaspiro[4.5]decan-8-yl)-2-[(2S)-4-(3-methoxypropyl)-2-methyl-1,4-diazepan-1-yl]pyrimidine-4-carboximidoyl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide.

Molecular Properties

Compound Name	(4S)-2-amino-3-cyano-N-[6-(2,8-diazaspiro[4.5]decan-8-yl)-2-[(2S)-4-(3-methoxypropyl)-2-methyl-1,4-diazepan-1-yl]pyrimidine-4-carboximidoyl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide
PubChem CID	162376059
Molecular Formula	C34H50N10O2S
Molecular Weight	662.91 g/mol
Exact Mass	662.38
IUPAC Name	(4S)-2-amino-3-cyano-N-[6-(2,8-diazaspiro[4.5]decan-8-yl)-2-[(2S)-4-(3-methoxypropyl)-2-methyl-1,4-diazepan-1-yl]pyrimidine-4-carboximidoyl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide
SMILES	[H]/N=C(\NC(=O)[C@@]1(C)CCCc2sc(N)c(C#N)c21)c1cc(N2CCC3(CCNC3)CC2)nc(N2CCCN(CCCOC)C[C@@H]2C)n1
InChI	InChI=1S/C34H50N10O2S/c1-23-21-42(14-6-18-46-3)13-5-15-44(23)32-39-25(19-27(40-32)43-16-10-34(11-17-43)9-12-38-22-34)29(36)41-31(45)33(2)8-4-7-26-28(33)24(20-35)30(37)47-26/h19,23,38H,4-18,21-22,37H2,1-3H3,(H2,36,41,45)/t23-,33-/m0/s1
InChIKey	ZFSQPGXYPUVJIL-WYOOIXGGSA-N
XLogP	3.24
TPSA	159.52 Å²
H-Bond Donors	4
H-Bond Acceptors	12
Rotatable Bonds	8
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.91
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-3-cyano-N-[6-(2,8-diazaspiro[4.5]decan-8-yl)-2-[(2S)-4-(3-methoxypropyl)-2-methyl-1,4-diazepan-1-yl]pyrimidine-4-carboximidoyl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide?

The IUPAC name of (4S)-2-amino-3-cyano-N-[6-(2,8-diazaspiro[4.5]decan-8-yl)-2-[(2S)-4-(3-methoxypropyl)-2-methyl-1,4-diazepan-1-yl]pyrimidine-4-carboximidoyl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide (CID 162376059) is (4S)-2-amino-3-cyano-N-[6-(2,8-diazaspiro[4.5]decan-8-yl)-2-[(2S)-4-(3-methoxypropyl)-2-methyl-1,4-diazepan-1-yl]pyrimidine-4-carboximidoyl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide.

What is the SMILES notation for (4S)-2-amino-3-cyano-N-[6-(2,8-diazaspiro[4.5]decan-8-yl)-2-[(2S)-4-(3-methoxypropyl)-2-methyl-1,4-diazepan-1-yl]pyrimidine-4-carboximidoyl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide?

The canonical SMILES for (4S)-2-amino-3-cyano-N-[6-(2,8-diazaspiro[4.5]decan-8-yl)-2-[(2S)-4-(3-methoxypropyl)-2-methyl-1,4-diazepan-1-yl]pyrimidine-4-carboximidoyl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide is [H]/N=C(\NC(=O)[C@@]1(C)CCCc2sc(N)c(C#N)c21)c1cc(N2CCC3(CCNC3)CC2)nc(N2CCCN(CCCOC)C[C@@H]2C)n1.

What is the InChIKey of (4S)-2-amino-3-cyano-N-[6-(2,8-diazaspiro[4.5]decan-8-yl)-2-[(2S)-4-(3-methoxypropyl)-2-methyl-1,4-diazepan-1-yl]pyrimidine-4-carboximidoyl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide?

The InChIKey is ZFSQPGXYPUVJIL-WYOOIXGGSA-N. The full InChI is InChI=1S/C34H50N10O2S/c1-23-21-42(14-6-18-46-3)13-5-15-44(23)32-39-25(19-27(40-32)43-16-10-34(11-17-43)9-12-38-22-34)29(36)41-31(45)33(2)8-4-7-26-28(33)24(20-35)30(37)47-26/h19,23,38H,4-18,21-22,37H2,1-3H3,(H2,36,41,45)/t23-,33-/m0/s1.

What are the key properties of (4S)-2-amino-3-cyano-N-[6-(2,8-diazaspiro[4.5]decan-8-yl)-2-[(2S)-4-(3-methoxypropyl)-2-methyl-1,4-diazepan-1-yl]pyrimidine-4-carboximidoyl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide?

(4S)-2-amino-3-cyano-N-[6-(2,8-diazaspiro[4.5]decan-8-yl)-2-[(2S)-4-(3-methoxypropyl)-2-methyl-1,4-diazepan-1-yl]pyrimidine-4-carboximidoyl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide has a molecular weight of 662.91 g/mol, XLogP of 3.24, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-3-cyano-N-[6-(2,8-diazaspiro[4.5]decan-8-yl)-2-[(2S)-4-(3-methoxypropyl)-2-methyl-1,4-diazepan-1-yl]pyrimidine-4-carboximidoyl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 162376059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).