5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine

C31H37N5O5S — CID 160814905

IUPAC5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(CNc2ncc(Cc3cc(S(C)(=O)=O)c(OC)nc3C(C)C)c(NCc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C31H37N5O5S/c1-20(2)28-23(16-27(42(6,37)38)30(35-28)41-5)15-24-19-34-31(33-18-22-9-13-26(40-4)14-10-22)36-29(24)32-17-21-7-11-25(39-3)12-8-21/h7-14,16,19-20H,15,17-18H2,1-6H3,(H2,32,33,34,36)
InChIKeyHRPHAUXQUUBDGC-UHFFFAOYSA-N
MW591.73 g/mol
LogP5.24
Rot. Bonds13

About 5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine

5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 160814905) has the molecular formula C31H37N5O5S and a molecular weight of 591.73 g/mol. Its IUPAC name is 5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID160814905
Molecular FormulaC31H37N5O5S
Molecular Weight591.73 g/mol
Exact Mass591.25
IUPAC Name5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(CNc2ncc(Cc3cc(S(C)(=O)=O)c(OC)nc3C(C)C)c(NCc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C31H37N5O5S/c1-20(2)28-23(16-27(42(6,37)38)30(35-28)41-5)15-24-19-34-31(33-18-22-9-13-26(40-4)14-10-22)36-29(24)32-17-21-7-11-25(39-3)12-8-21/h7-14,16,19-20H,15,17-18H2,1-6H3,(H2,32,33,34,36)
InChIKeyHRPHAUXQUUBDGC-UHFFFAOYSA-N
XLogP5.24
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.73
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine with MolForge

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

Launch Full Analysis

Related Compounds

[6-(3-Methanesulfonyl-phenyl)-2-methoxy-pyrimidin-4-yl]-[2-(4-methoxy-phenyl)-ethyl]-amine
CID 11582363
4-(4-(4-Methoxyphenyl)pyrimidin-2-ylamino)benzenesulfonamide
CID 11667571
6-(4-fluoro-2-methoxyphenyl)-N-[4-[(methylsulfonimidoyl)methyl]-2-pyridinyl]pyrimidin-4-amine
CID 74767656
(E)-3-[3,5-dimethyl-4-[5-(2-methyl-4-pyridyl)-2-[[1-[(4-methylsulfonylphenyl)methyl]-4-piperidyl]amino]pyrimidin-4-yl]oxy-phenyl]prop-2-enenitrile
CID 151599917
5-[3-[4-[3-(4-Methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]sulfonylphenyl]pyrimidin-2-amine
CID 60155375
4-[(8-methoxy-5H-thiochromeno[4,3-d]pyrimidin-2-yl)amino]benzenesulfonamide
CID 127027290
4-(2-methoxyphenyl)-N-(3-methylsulfonylphenyl)pyrimidin-2-amine
CID 49830632
4-(4-Methoxyphenyl)-5-(methylsulfonyl)-2-phenylpyrimidine
CID 1488336
4-(4-Methoxyphenyl)-5-(methylsulfonyl)-2-(2-pyridinyl)pyrimidine
CID 1488337
2-N,6-bis(4-methoxyphenyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 44525757
8-methoxy-2-(4-methoxyphenyl)-5H-thiochromeno[4,3-d]pyrimidine
CID 122193532
4-[4-(2-aminophenoxy)phenyl]-N-(4-methylsulfonylphenyl)pyrimidin-2-amine
CID 134145999

Frequently Asked Questions

What is the IUPAC name of 5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine (CID 160814905) is 5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine is COc1ccc(CNc2ncc(Cc3cc(S(C)(=O)=O)c(OC)nc3C(C)C)c(NCc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of 5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is HRPHAUXQUUBDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O5S/c1-20(2)28-23(16-27(42(6,37)38)30(35-28)41-5)15-24-19-34-31(33-18-22-9-13-26(40-4)14-10-22)36-29(24)32-17-21-7-11-25(39-3)12-8-21/h7-14,16,19-20H,15,17-18H2,1-6H3,(H2,32,33,34,36).
What are the key properties of 5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine?
5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 591.73 g/mol, XLogP of 5.24, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-methoxy-5-methylsulfonyl-2-propan-2-yl-3-pyridinyl)methyl]-2-N,4-N-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 160814905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).