4-N-(cyclopentylmethyl)-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C24H29F3N6O4S — CID 154648752

IUPAC4-N-(cyclopentylmethyl)-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCOc1cc(S(=O)(=O)N2CCOCC2)ccc1Nc1nc(NCC2CCCC2)c2c(C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C24H29F3N6O4S/c1-36-19-12-16(38(34,35)33-8-10-37-11-9-33)6-7-18(19)30-23-31-21(28-13-15-4-2-3-5-15)20-17(24(25,26)27)14-29-22(20)32-23/h6-7,12,14-15H,2-5,8-11,13H2,1H3,(H3,28,29,30,31,32)
InChIKeyQMPBSPYAYDKXLS-UHFFFAOYSA-N
MW554.60 g/mol
LogP4.35
Rot. Bonds8

About 4-N-(cyclopentylmethyl)-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-(cyclopentylmethyl)-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 154648752) has the molecular formula C24H29F3N6O4S and a molecular weight of 554.60 g/mol. Its IUPAC name is 4-N-(cyclopentylmethyl)-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(cyclopentylmethyl)-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID154648752
Molecular FormulaC24H29F3N6O4S
Molecular Weight554.60 g/mol
Exact Mass554.19
IUPAC Name4-N-(cyclopentylmethyl)-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCOc1cc(S(=O)(=O)N2CCOCC2)ccc1Nc1nc(NCC2CCCC2)c2c(C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C24H29F3N6O4S/c1-36-19-12-16(38(34,35)33-8-10-37-11-9-33)6-7-18(19)30-23-31-21(28-13-15-4-2-3-5-15)20-17(24(25,26)27)14-29-22(20)32-23/h6-7,12,14-15H,2-5,8-11,13H2,1H3,(H3,28,29,30,31,32)
InChIKeyQMPBSPYAYDKXLS-UHFFFAOYSA-N
XLogP4.35
TPSA121.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.60
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-(cyclopentylmethylamino)-2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 154649018
4-N-(cyclopentylmethyl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)sulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 154648982
4-N-cyclopentyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 164996896
4-N-cyclobutyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 164959318
4-N-ethyl-2-N-(2-methoxy-4-methylsulfonylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 154648688
4-N-[(2S)-butan-2-yl]-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 165062721
4-N-ethyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 175846558
4-N-(cyclobutylmethyl)-2-N-[4-(1-cyclopropyl-4-oxo-1,4λ5-azaphosphinin-4-yl)-2-methoxyphenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 162371184
4-N-methyl-2-N-(5-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 154698161
[7-[[4-(cyclopentylmethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 154648762
5-chloro-4-N-cyclopentyl-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 164996898
5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylphenyl]-4-N-[(3S)-oxolan-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 165046264

Frequently Asked Questions

What is the IUPAC name of 4-N-(cyclopentylmethyl)-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(cyclopentylmethyl)-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 154648752) is 4-N-(cyclopentylmethyl)-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(cyclopentylmethyl)-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(cyclopentylmethyl)-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COc1cc(S(=O)(=O)N2CCOCC2)ccc1Nc1nc(NCC2CCCC2)c2c(C(F)(F)F)c[nH]c2n1.
What is the InChIKey of 4-N-(cyclopentylmethyl)-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is QMPBSPYAYDKXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O4S/c1-36-19-12-16(38(34,35)33-8-10-37-11-9-33)6-7-18(19)30-23-31-21(28-13-15-4-2-3-5-15)20-17(24(25,26)27)14-29-22(20)32-23/h6-7,12,14-15H,2-5,8-11,13H2,1H3,(H3,28,29,30,31,32).
What are the key properties of 4-N-(cyclopentylmethyl)-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
4-N-(cyclopentylmethyl)-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 554.60 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(cyclopentylmethyl)-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 154648752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).