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

C24H29ClN6O3S — CID 137417866

IUPAC6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
SMILESCOc1ccc(CNc2cc(-c3nc(N=S(C)(C)=O)cc(N4CCOC[C@H]4C)n3)cc(Cl)n2)cc1
InChIInChI=1S/C24H29ClN6O3S/c1-16-15-34-10-9-31(16)23-13-22(30-35(3,4)32)28-24(29-23)18-11-20(25)27-21(12-18)26-14-17-5-7-19(33-2)8-6-17/h5-8,11-13,16H,9-10,14-15H2,1-4H3,(H,26,27)/t16-/m1/s1
InChIKeyOPOXARIKEFFWQQ-MRXNPFEDSA-N
MW517.06 g/mol
LogP4.40
Rot. Bonds7

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

6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine (PubChem CID 137417866) has the molecular formula C24H29ClN6O3S and a molecular weight of 517.06 g/mol. Its IUPAC name is 6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
PubChem CID137417866
Molecular FormulaC24H29ClN6O3S
Molecular Weight517.06 g/mol
Exact Mass516.17
IUPAC Name6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
SMILESCOc1ccc(CNc2cc(-c3nc(N=S(C)(C)=O)cc(N4CCOC[C@H]4C)n3)cc(Cl)n2)cc1
InChIInChI=1S/C24H29ClN6O3S/c1-16-15-34-10-9-31(16)23-13-22(30-35(3,4)32)28-24(29-23)18-11-20(25)27-21(12-18)26-14-17-5-7-19(33-2)8-6-17/h5-8,11-13,16H,9-10,14-15H2,1-4H3,(H,26,27)/t16-/m1/s1
InChIKeyOPOXARIKEFFWQQ-MRXNPFEDSA-N
XLogP4.40
TPSA101.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.06
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine?
The IUPAC name of 6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine (CID 137417866) is 6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine.
What is the SMILES notation for 6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine?
The canonical SMILES for 6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine is COc1ccc(CNc2cc(-c3nc(N=S(C)(C)=O)cc(N4CCOC[C@H]4C)n3)cc(Cl)n2)cc1.
What is the InChIKey of 6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine?
The InChIKey is OPOXARIKEFFWQQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H29ClN6O3S/c1-16-15-34-10-9-31(16)23-13-22(30-35(3,4)32)28-24(29-23)18-11-20(25)27-21(12-18)26-14-17-5-7-19(33-2)8-6-17/h5-8,11-13,16H,9-10,14-15H2,1-4H3,(H,26,27)/t16-/m1/s1.
What are the key properties of 6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine?
6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine has a molecular weight of 517.06 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine is sourced from PubChem (CID 137417866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).