4-ethoxy-N-[1-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine

C25H30FN7O3S — CID 118288709

IUPAC4-ethoxy-N-[1-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCOc1nc(Nc2cnn(CCN3CC[C@H](F)C3)c2C)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H30FN7O3S/c1-4-36-24-21-10-12-33(37(34,35)20-7-5-17(2)6-8-20)23(21)29-25(30-24)28-22-15-27-32(18(22)3)14-13-31-11-9-19(26)16-31/h5-8,10,12,15,19H,4,9,11,13-14,16H2,1-3H3,(H,28,29,30)/t19-/m0/s1
InChIKeyYDUSOGJUJUIPKN-IBGZPJMESA-N
MW527.63 g/mol
LogP3.67
Rot. Bonds9

About 4-ethoxy-N-[1-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine

4-ethoxy-N-[1-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 118288709) has the molecular formula C25H30FN7O3S and a molecular weight of 527.63 g/mol. Its IUPAC name is 4-ethoxy-N-[1-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-ethoxy-N-[1-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID118288709
Molecular FormulaC25H30FN7O3S
Molecular Weight527.63 g/mol
Exact Mass527.21
IUPAC Name4-ethoxy-N-[1-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCOc1nc(Nc2cnn(CCN3CC[C@H](F)C3)c2C)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H30FN7O3S/c1-4-36-24-21-10-12-33(37(34,35)20-7-5-17(2)6-8-20)23(21)29-25(30-24)28-22-15-27-32(18(22)3)14-13-31-11-9-19(26)16-31/h5-8,10,12,15,19H,4,9,11,13-14,16H2,1-3H3,(H,28,29,30)/t19-/m0/s1
InChIKeyYDUSOGJUJUIPKN-IBGZPJMESA-N
XLogP3.67
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-ethoxy-N-[1-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[1-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-ethoxy-N-[1-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine (CID 118288709) is 4-ethoxy-N-[1-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-ethoxy-N-[1-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-ethoxy-N-[1-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine is CCOc1nc(Nc2cnn(CCN3CC[C@H](F)C3)c2C)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-ethoxy-N-[1-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is YDUSOGJUJUIPKN-IBGZPJMESA-N. The full InChI is InChI=1S/C25H30FN7O3S/c1-4-36-24-21-10-12-33(37(34,35)20-7-5-17(2)6-8-20)23(21)29-25(30-24)28-22-15-27-32(18(22)3)14-13-31-11-9-19(26)16-31/h5-8,10,12,15,19H,4,9,11,13-14,16H2,1-3H3,(H,28,29,30)/t19-/m0/s1.
What are the key properties of 4-ethoxy-N-[1-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine?
4-ethoxy-N-[1-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 527.63 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[1-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-5-methylpyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 118288709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).