4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine

C22H25N7O2S — CID 129266740

IUPAC4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N[C@@H](C)C4CC4)nc(Nc4cnn(C)c4)nc32)cc1
InChIInChI=1S/C22H25N7O2S/c1-14-4-8-18(9-5-14)32(30,31)29-11-10-19-20(24-15(2)16-6-7-16)26-22(27-21(19)29)25-17-12-23-28(3)13-17/h4-5,8-13,15-16H,6-7H2,1-3H3,(H2,24,25,26,27)/t15-/m0/s1
InChIKeyTWDFJQXDLCPBSU-HNNXBMFYSA-N
MW451.56 g/mol
LogP3.66
Rot. Bonds7

About 4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 129266740) has the molecular formula C22H25N7O2S and a molecular weight of 451.56 g/mol. Its IUPAC name is 4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID129266740
Molecular FormulaC22H25N7O2S
Molecular Weight451.56 g/mol
Exact Mass451.18
IUPAC Name4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N[C@@H](C)C4CC4)nc(Nc4cnn(C)c4)nc32)cc1
InChIInChI=1S/C22H25N7O2S/c1-14-4-8-18(9-5-14)32(30,31)29-11-10-19-20(24-15(2)16-6-7-16)26-22(27-21(19)29)25-17-12-23-28(3)13-17/h4-5,8-13,15-16H,6-7H2,1-3H3,(H2,24,25,26,27)/t15-/m0/s1
InChIKeyTWDFJQXDLCPBSU-HNNXBMFYSA-N
XLogP3.66
TPSA106.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 129266740) is 4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine is Cc1ccc(S(=O)(=O)n2ccc3c(N[C@@H](C)C4CC4)nc(Nc4cnn(C)c4)nc32)cc1.
What is the InChIKey of 4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is TWDFJQXDLCPBSU-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25N7O2S/c1-14-4-8-18(9-5-14)32(30,31)29-11-10-19-20(24-15(2)16-6-7-16)26-22(27-21(19)29)25-17-12-23-28(3)13-17/h4-5,8-13,15-16H,6-7H2,1-3H3,(H2,24,25,26,27)/t15-/m0/s1.
What are the key properties of 4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine?
4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 451.56 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 129266740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).