4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxy-N-[(4-methoxyphenyl)methyl]pyridin-2-amine

C27H34N6O4S — CID 137417758

IUPAC4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxy-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
SMILESCOc1ccc(CNc2cc(-c3nc(N=S(C)(=O)C4CC4)cc(N4CCOC[C@H]4C)n3)cc(OC)n2)cc1
InChIInChI=1S/C27H34N6O4S/c1-18-17-37-12-11-33(18)25-15-24(32-38(4,34)22-9-10-22)30-27(31-25)20-13-23(29-26(14-20)36-3)28-16-19-5-7-21(35-2)8-6-19/h5-8,13-15,18,22H,9-12,16-17H2,1-4H3,(H,28,29)/t18-,38?/m1/s1
InChIKeyMZFWUBQMKHONGU-CSTFOYFXSA-N
MW538.67 g/mol
LogP4.28
Rot. Bonds9

About 4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxy-N-[(4-methoxyphenyl)methyl]pyridin-2-amine

4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxy-N-[(4-methoxyphenyl)methyl]pyridin-2-amine (PubChem CID 137417758) has the molecular formula C27H34N6O4S and a molecular weight of 538.67 g/mol. Its IUPAC name is 4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxy-N-[(4-methoxyphenyl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxy-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
PubChem CID137417758
Molecular FormulaC27H34N6O4S
Molecular Weight538.67 g/mol
Exact Mass538.24
IUPAC Name4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxy-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
SMILESCOc1ccc(CNc2cc(-c3nc(N=S(C)(=O)C4CC4)cc(N4CCOC[C@H]4C)n3)cc(OC)n2)cc1
InChIInChI=1S/C27H34N6O4S/c1-18-17-37-12-11-33(18)25-15-24(32-38(4,34)22-9-10-22)30-27(31-25)20-13-23(29-26(14-20)36-3)28-16-19-5-7-21(35-2)8-6-19/h5-8,13-15,18,22H,9-12,16-17H2,1-4H3,(H,28,29)/t18-,38?/m1/s1
InChIKeyMZFWUBQMKHONGU-CSTFOYFXSA-N
XLogP4.28
TPSA111.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxy-N-[(4-methoxyphenyl)methyl]pyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxy-N-[(4-methoxyphenyl)methyl]pyridin-2-amine?
The IUPAC name of 4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxy-N-[(4-methoxyphenyl)methyl]pyridin-2-amine (CID 137417758) is 4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxy-N-[(4-methoxyphenyl)methyl]pyridin-2-amine.
What is the SMILES notation for 4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxy-N-[(4-methoxyphenyl)methyl]pyridin-2-amine?
The canonical SMILES for 4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxy-N-[(4-methoxyphenyl)methyl]pyridin-2-amine is COc1ccc(CNc2cc(-c3nc(N=S(C)(=O)C4CC4)cc(N4CCOC[C@H]4C)n3)cc(OC)n2)cc1.
What is the InChIKey of 4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxy-N-[(4-methoxyphenyl)methyl]pyridin-2-amine?
The InChIKey is MZFWUBQMKHONGU-CSTFOYFXSA-N. The full InChI is InChI=1S/C27H34N6O4S/c1-18-17-37-12-11-33(18)25-15-24(32-38(4,34)22-9-10-22)30-27(31-25)20-13-23(29-26(14-20)36-3)28-16-19-5-7-21(35-2)8-6-19/h5-8,13-15,18,22H,9-12,16-17H2,1-4H3,(H,28,29)/t18-,38?/m1/s1.
What are the key properties of 4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxy-N-[(4-methoxyphenyl)methyl]pyridin-2-amine?
4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxy-N-[(4-methoxyphenyl)methyl]pyridin-2-amine has a molecular weight of 538.67 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methoxy-N-[(4-methoxyphenyl)methyl]pyridin-2-amine is sourced from PubChem (CID 137417758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).