4-(2-aminoethylsulfanyl)-6-[(2R,4R)-3-[6-(2-aminoethylsulfanyl)-2-(2-methylpropyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-propan-2-ylpyrimidin-2-amine

C35H45N7S2 — CID 157230856

IUPAC4-(2-aminoethylsulfanyl)-6-[(2R,4R)-3-[6-(2-aminoethylsulfanyl)-2-(2-methylpropyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-propan-2-ylpyrimidin-2-amine
SMILESCC(C)Cc1nc(SCCN)cc(C2[C@@H](c3ccccc3)C(c3cc(SCCN)nc(NC(C)C)n3)[C@@H]2c2ccccc2)n1
InChIInChI=1S/C35H45N7S2/c1-22(2)19-28-39-26(20-29(41-28)43-17-15-36)33-31(24-11-7-5-8-12-24)34(32(33)25-13-9-6-10-14-25)27-21-30(44-18-16-37)42-35(40-27)38-23(3)4/h5-14,20-23,31-34H,15-19,36-37H2,1-4H3,(H,38,40,42)/t31-,32-,33?,34?/m1/s1
InChIKeyGZNLXURFLZLGIW-UJTVJLQXSA-N
MW627.93 g/mol
LogP6.84
Rot. Bonds14

About 4-(2-aminoethylsulfanyl)-6-[(2R,4R)-3-[6-(2-aminoethylsulfanyl)-2-(2-methylpropyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-propan-2-ylpyrimidin-2-amine

4-(2-aminoethylsulfanyl)-6-[(2R,4R)-3-[6-(2-aminoethylsulfanyl)-2-(2-methylpropyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-propan-2-ylpyrimidin-2-amine (PubChem CID 157230856) has the molecular formula C35H45N7S2 and a molecular weight of 627.93 g/mol. Its IUPAC name is 4-(2-aminoethylsulfanyl)-6-[(2R,4R)-3-[6-(2-aminoethylsulfanyl)-2-(2-methylpropyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-propan-2-ylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(2-aminoethylsulfanyl)-6-[(2R,4R)-3-[6-(2-aminoethylsulfanyl)-2-(2-methylpropyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-propan-2-ylpyrimidin-2-amine
PubChem CID157230856
Molecular FormulaC35H45N7S2
Molecular Weight627.93 g/mol
Exact Mass627.32
IUPAC Name4-(2-aminoethylsulfanyl)-6-[(2R,4R)-3-[6-(2-aminoethylsulfanyl)-2-(2-methylpropyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-propan-2-ylpyrimidin-2-amine
SMILESCC(C)Cc1nc(SCCN)cc(C2[C@@H](c3ccccc3)C(c3cc(SCCN)nc(NC(C)C)n3)[C@@H]2c2ccccc2)n1
InChIInChI=1S/C35H45N7S2/c1-22(2)19-28-39-26(20-29(41-28)43-17-15-36)33-31(24-11-7-5-8-12-24)34(32(33)25-13-9-6-10-14-25)27-21-30(44-18-16-37)42-35(40-27)38-23(3)4/h5-14,20-23,31-34H,15-19,36-37H2,1-4H3,(H,38,40,42)/t31-,32-,33?,34?/m1/s1
InChIKeyGZNLXURFLZLGIW-UJTVJLQXSA-N
XLogP6.84
TPSA115.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.93
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-(2-aminoethylsulfanyl)-6-[(2R,4R)-3-[6-(2-aminoethylsulfanyl)-2-(2-methylpropyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-propan-2-ylpyrimidin-2-amine with MolForge

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Related Compounds

4-(2-aminoethylsulfanyl)-6-(2-phenylcyclobutyl)-N-propan-2-ylpyrimidin-2-amine
CID 144818045
4-(2-aminoethylsulfanyl)-N-(3-methylbutyl)-6-(2-phenylcyclobutyl)pyrimidin-2-amine
CID 144817924
4-(2-aminoethylsulfanyl)-N-methyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine;4-(2-aminoethylsulfanyl)-N-methylpyrimidin-2-amine;benzene
CID 144817990
4-(2-aminoethylsulfanyl)-N-hexyl-6-(2-phenylcyclobutyl)pyrimidin-2-amine
CID 144817929
bis(4-[3-[2,6-bis(methylsulfanyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-bis(methylsulfanyl)pyrimidine);4-[3-(2,6-diethylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-2,6-diethylpyrimidine
CID 158125681
4-(aminomethyl)-N-propan-2-ylpyrimidin-2-amine
CID 107541907
4-methyl-2-(2-methylpropyl)-6-phenylpyrimidine
CID 70659256
2,3,4,5-tetraphenyl-N-propan-2-ylcyclopenta-1,3-dien-1-amine
CID 71310658
4-(2-methylpropyl)-N-propan-2-ylpyrimidin-2-amine
CID 155088111
2-benzyl-4-(2-fluorophenyl)-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668410
6-phenyl-2-N-propan-2-yl-4-N,4-N-dipropylpyrimidine-2,4-diamine
CID 112932852
4-(4-chlorophenyl)-6-methylsulfanyl-N-propan-2-ylpyrimidin-2-amine
CID 25153183

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethylsulfanyl)-6-[(2R,4R)-3-[6-(2-aminoethylsulfanyl)-2-(2-methylpropyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-propan-2-ylpyrimidin-2-amine?
The IUPAC name of 4-(2-aminoethylsulfanyl)-6-[(2R,4R)-3-[6-(2-aminoethylsulfanyl)-2-(2-methylpropyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-propan-2-ylpyrimidin-2-amine (CID 157230856) is 4-(2-aminoethylsulfanyl)-6-[(2R,4R)-3-[6-(2-aminoethylsulfanyl)-2-(2-methylpropyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-propan-2-ylpyrimidin-2-amine.
What is the SMILES notation for 4-(2-aminoethylsulfanyl)-6-[(2R,4R)-3-[6-(2-aminoethylsulfanyl)-2-(2-methylpropyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-propan-2-ylpyrimidin-2-amine?
The canonical SMILES for 4-(2-aminoethylsulfanyl)-6-[(2R,4R)-3-[6-(2-aminoethylsulfanyl)-2-(2-methylpropyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-propan-2-ylpyrimidin-2-amine is CC(C)Cc1nc(SCCN)cc(C2[C@@H](c3ccccc3)C(c3cc(SCCN)nc(NC(C)C)n3)[C@@H]2c2ccccc2)n1.
What is the InChIKey of 4-(2-aminoethylsulfanyl)-6-[(2R,4R)-3-[6-(2-aminoethylsulfanyl)-2-(2-methylpropyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-propan-2-ylpyrimidin-2-amine?
The InChIKey is GZNLXURFLZLGIW-UJTVJLQXSA-N. The full InChI is InChI=1S/C35H45N7S2/c1-22(2)19-28-39-26(20-29(41-28)43-17-15-36)33-31(24-11-7-5-8-12-24)34(32(33)25-13-9-6-10-14-25)27-21-30(44-18-16-37)42-35(40-27)38-23(3)4/h5-14,20-23,31-34H,15-19,36-37H2,1-4H3,(H,38,40,42)/t31-,32-,33?,34?/m1/s1.
What are the key properties of 4-(2-aminoethylsulfanyl)-6-[(2R,4R)-3-[6-(2-aminoethylsulfanyl)-2-(2-methylpropyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-propan-2-ylpyrimidin-2-amine?
4-(2-aminoethylsulfanyl)-6-[(2R,4R)-3-[6-(2-aminoethylsulfanyl)-2-(2-methylpropyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-propan-2-ylpyrimidin-2-amine has a molecular weight of 627.93 g/mol, XLogP of 6.84, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethylsulfanyl)-6-[(2R,4R)-3-[6-(2-aminoethylsulfanyl)-2-(2-methylpropyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-propan-2-ylpyrimidin-2-amine is sourced from PubChem (CID 157230856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).