8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-4-ethyl-7-methoxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine

About 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-4-ethyl-7-methoxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine

8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-4-ethyl-7-methoxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine (PubChem CID 118272844) has the molecular formula C23H32ClN7O4S and a molecular weight of 538.07 g/mol. Its IUPAC name is 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-4-ethyl-7-methoxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine.

Molecular Properties

Compound Name	8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-4-ethyl-7-methoxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine
PubChem CID	118272844
Molecular Formula	C23H32ClN7O4S
Molecular Weight	538.07 g/mol
Exact Mass	537.19
IUPAC Name	8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-4-ethyl-7-methoxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine
SMILES	CCN1CC(=O)Nc2cc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@@H]4CNS(=O)O)n3)c(OC)cc2C1
InChI	InChI=1S/C23H32ClN7O4S/c1-3-31-12-15-8-20(35-2)19(9-18(15)27-21(32)13-31)29-23-25-11-16(24)22(30-23)28-17-7-5-4-6-14(17)10-26-36(33)34/h8-9,11,14,17,26H,3-7,10,12-13H2,1-2H3,(H,27,32)(H,33,34)(H2,25,28,29,30)/t14-,17-/m1/s1
InChIKey	IXIVUJFXXUSBBV-RHSMWYFYSA-N
XLogP	3.35
TPSA	140.74 Å²
H-Bond Donors	5
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.07
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-4-ethyl-7-methoxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine?

The IUPAC name of 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-4-ethyl-7-methoxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine (CID 118272844) is 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-4-ethyl-7-methoxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine.

What is the SMILES notation for 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-4-ethyl-7-methoxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine?

The canonical SMILES for 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-4-ethyl-7-methoxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine is CCN1CC(=O)Nc2cc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@@H]4CNS(=O)O)n3)c(OC)cc2C1.

What is the InChIKey of 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-4-ethyl-7-methoxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine?

The InChIKey is IXIVUJFXXUSBBV-RHSMWYFYSA-N. The full InChI is InChI=1S/C23H32ClN7O4S/c1-3-31-12-15-8-20(35-2)19(9-18(15)27-21(32)13-31)29-23-25-11-16(24)22(30-23)28-17-7-5-4-6-14(17)10-26-36(33)34/h8-9,11,14,17,26H,3-7,10,12-13H2,1-2H3,(H,27,32)(H,33,34)(H2,25,28,29,30)/t14-,17-/m1/s1.

What are the key properties of 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-4-ethyl-7-methoxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine?

8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-4-ethyl-7-methoxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine has a molecular weight of 538.07 g/mol, XLogP of 3.35, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[5-chloro-4-[[(1R,2R)-2-[(sulfinoamino)methyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-4-ethyl-7-methoxy-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine is sourced from PubChem (CID 118272844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).