N-[3-[4-deuterio-5-methyl-2-(4-morpholin-4-ylanilino)pyrrolo[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide

C24H26N6O3S — CID 175768601

IUPACN-[3-[4-deuterio-5-methyl-2-(4-morpholin-4-ylanilino)pyrrolo[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
SMILES[2H]c1nc(Nc2ccc(N3CCOCC3)cc2)nc2c(-c3cccc(NS(C)(=O)=O)c3)cn(C)c12
InChIInChI=1S/C24H26N6O3S/c1-29-16-21(17-4-3-5-19(14-17)28-34(2,31)32)23-22(29)15-25-24(27-23)26-18-6-8-20(9-7-18)30-10-12-33-13-11-30/h3-9,14-16,28H,10-13H2,1-2H3,(H,25,26,27)/i15D
InChIKeyJMYOXLDNKPWWEH-RWFJLFJASA-N
MW479.58 g/mol
LogP3.59
Rot. Bonds6

About N-[3-[4-deuterio-5-methyl-2-(4-morpholin-4-ylanilino)pyrrolo[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide

N-[3-[4-deuterio-5-methyl-2-(4-morpholin-4-ylanilino)pyrrolo[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide (PubChem CID 175768601) has the molecular formula C24H26N6O3S and a molecular weight of 479.58 g/mol. Its IUPAC name is N-[3-[4-deuterio-5-methyl-2-(4-morpholin-4-ylanilino)pyrrolo[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-deuterio-5-methyl-2-(4-morpholin-4-ylanilino)pyrrolo[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
PubChem CID175768601
Molecular FormulaC24H26N6O3S
Molecular Weight479.58 g/mol
Exact Mass479.18
IUPAC NameN-[3-[4-deuterio-5-methyl-2-(4-morpholin-4-ylanilino)pyrrolo[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
SMILES[2H]c1nc(Nc2ccc(N3CCOCC3)cc2)nc2c(-c3cccc(NS(C)(=O)=O)c3)cn(C)c12
InChIInChI=1S/C24H26N6O3S/c1-29-16-21(17-4-3-5-19(14-17)28-34(2,31)32)23-22(29)15-25-24(27-23)26-18-6-8-20(9-7-18)30-10-12-33-13-11-30/h3-9,14-16,28H,10-13H2,1-2H3,(H,25,26,27)/i15D
InChIKeyJMYOXLDNKPWWEH-RWFJLFJASA-N
XLogP3.59
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
CID 42629191
N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
CID 90466261
N-[3-(4-amino-2-morpholin-4-ylpyrimidin-5-yl)phenyl]methanesulfonamide
CID 66630757
N-[3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide
CID 91250392
N-[3-[(4-morpholin-4-ylanilino)methyl]phenyl]methanesulfonamide
CID 171675302
N-[3-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide
CID 164911607
N-[3-[2-(4-morpholin-4-ylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide
CID 122616667
N-[3-(5-ethoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]methanesulfonamide
CID 53329856
N-[3-[6-cyano-2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]acetamide
CID 140788087
N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 162658060
N-[3-[2-(4-methoxy-3-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide
CID 66711059
5-fluoro-4-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 117078807

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-deuterio-5-methyl-2-(4-morpholin-4-ylanilino)pyrrolo[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[4-deuterio-5-methyl-2-(4-morpholin-4-ylanilino)pyrrolo[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide (CID 175768601) is N-[3-[4-deuterio-5-methyl-2-(4-morpholin-4-ylanilino)pyrrolo[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-deuterio-5-methyl-2-(4-morpholin-4-ylanilino)pyrrolo[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-deuterio-5-methyl-2-(4-morpholin-4-ylanilino)pyrrolo[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide is [2H]c1nc(Nc2ccc(N3CCOCC3)cc2)nc2c(-c3cccc(NS(C)(=O)=O)c3)cn(C)c12.
What is the InChIKey of N-[3-[4-deuterio-5-methyl-2-(4-morpholin-4-ylanilino)pyrrolo[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
The InChIKey is JMYOXLDNKPWWEH-RWFJLFJASA-N. The full InChI is InChI=1S/C24H26N6O3S/c1-29-16-21(17-4-3-5-19(14-17)28-34(2,31)32)23-22(29)15-25-24(27-23)26-18-6-8-20(9-7-18)30-10-12-33-13-11-30/h3-9,14-16,28H,10-13H2,1-2H3,(H,25,26,27)/i15D.
What are the key properties of N-[3-[4-deuterio-5-methyl-2-(4-morpholin-4-ylanilino)pyrrolo[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
N-[3-[4-deuterio-5-methyl-2-(4-morpholin-4-ylanilino)pyrrolo[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide has a molecular weight of 479.58 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-deuterio-5-methyl-2-(4-morpholin-4-ylanilino)pyrrolo[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 175768601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).