N-[(E)-1-[6-[[6-(1-cyclopropylsulfonylpyrazol-4-yl)-5-ethyl-2-pyridinyl]amino]-4-(propan-2-ylamino)-3-pyridinyl]prop-1-enyl]acetamide

C26H33N7O3S — CID 163889341

IUPACN-[(E)-1-[6-[[6-(1-cyclopropylsulfonylpyrazol-4-yl)-5-ethyl-2-pyridinyl]amino]-4-(propan-2-ylamino)-3-pyridinyl]prop-1-enyl]acetamide
SMILESC/C=C(/NC(C)=O)c1cnc(Nc2ccc(CC)c(-c3cnn(S(=O)(=O)C4CC4)c3)n2)cc1NC(C)C
InChIInChI=1S/C26H33N7O3S/c1-6-18-8-11-24(32-26(18)19-13-28-33(15-19)37(35,36)20-9-10-20)31-25-12-23(29-16(3)4)21(14-27-25)22(7-2)30-17(5)34/h7-8,11-16,20H,6,9-10H2,1-5H3,(H,30,34)(H2,27,29,31,32)/b22-7+
InChIKeyQAFGYUSUZOEHDU-QPJQQBGISA-N
MW523.66 g/mol
LogP4.30
Rot. Bonds10

About N-[(E)-1-[6-[[6-(1-cyclopropylsulfonylpyrazol-4-yl)-5-ethyl-2-pyridinyl]amino]-4-(propan-2-ylamino)-3-pyridinyl]prop-1-enyl]acetamide

N-[(E)-1-[6-[[6-(1-cyclopropylsulfonylpyrazol-4-yl)-5-ethyl-2-pyridinyl]amino]-4-(propan-2-ylamino)-3-pyridinyl]prop-1-enyl]acetamide (PubChem CID 163889341) has the molecular formula C26H33N7O3S and a molecular weight of 523.66 g/mol. Its IUPAC name is N-[(E)-1-[6-[[6-(1-cyclopropylsulfonylpyrazol-4-yl)-5-ethyl-2-pyridinyl]amino]-4-(propan-2-ylamino)-3-pyridinyl]prop-1-enyl]acetamide.

Molecular Properties

Compound NameN-[(E)-1-[6-[[6-(1-cyclopropylsulfonylpyrazol-4-yl)-5-ethyl-2-pyridinyl]amino]-4-(propan-2-ylamino)-3-pyridinyl]prop-1-enyl]acetamide
PubChem CID163889341
Molecular FormulaC26H33N7O3S
Molecular Weight523.66 g/mol
Exact Mass523.24
IUPAC NameN-[(E)-1-[6-[[6-(1-cyclopropylsulfonylpyrazol-4-yl)-5-ethyl-2-pyridinyl]amino]-4-(propan-2-ylamino)-3-pyridinyl]prop-1-enyl]acetamide
SMILESC/C=C(/NC(C)=O)c1cnc(Nc2ccc(CC)c(-c3cnn(S(=O)(=O)C4CC4)c3)n2)cc1NC(C)C
InChIInChI=1S/C26H33N7O3S/c1-6-18-8-11-24(32-26(18)19-13-28-33(15-19)37(35,36)20-9-10-20)31-25-12-23(29-16(3)4)21(14-27-25)22(7-2)30-17(5)34/h7-8,11-16,20H,6,9-10H2,1-5H3,(H,30,34)(H2,27,29,31,32)/b22-7+
InChIKeyQAFGYUSUZOEHDU-QPJQQBGISA-N
XLogP4.30
TPSA130.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[6-[[6-(1-cyclopropylsulfonylpyrazol-4-yl)-5-ethyl-2-pyridinyl]amino]-4-(propan-2-ylamino)-3-pyridinyl]prop-1-enyl]acetamide?
The IUPAC name of N-[(E)-1-[6-[[6-(1-cyclopropylsulfonylpyrazol-4-yl)-5-ethyl-2-pyridinyl]amino]-4-(propan-2-ylamino)-3-pyridinyl]prop-1-enyl]acetamide (CID 163889341) is N-[(E)-1-[6-[[6-(1-cyclopropylsulfonylpyrazol-4-yl)-5-ethyl-2-pyridinyl]amino]-4-(propan-2-ylamino)-3-pyridinyl]prop-1-enyl]acetamide.
What is the SMILES notation for N-[(E)-1-[6-[[6-(1-cyclopropylsulfonylpyrazol-4-yl)-5-ethyl-2-pyridinyl]amino]-4-(propan-2-ylamino)-3-pyridinyl]prop-1-enyl]acetamide?
The canonical SMILES for N-[(E)-1-[6-[[6-(1-cyclopropylsulfonylpyrazol-4-yl)-5-ethyl-2-pyridinyl]amino]-4-(propan-2-ylamino)-3-pyridinyl]prop-1-enyl]acetamide is C/C=C(/NC(C)=O)c1cnc(Nc2ccc(CC)c(-c3cnn(S(=O)(=O)C4CC4)c3)n2)cc1NC(C)C.
What is the InChIKey of N-[(E)-1-[6-[[6-(1-cyclopropylsulfonylpyrazol-4-yl)-5-ethyl-2-pyridinyl]amino]-4-(propan-2-ylamino)-3-pyridinyl]prop-1-enyl]acetamide?
The InChIKey is QAFGYUSUZOEHDU-QPJQQBGISA-N. The full InChI is InChI=1S/C26H33N7O3S/c1-6-18-8-11-24(32-26(18)19-13-28-33(15-19)37(35,36)20-9-10-20)31-25-12-23(29-16(3)4)21(14-27-25)22(7-2)30-17(5)34/h7-8,11-16,20H,6,9-10H2,1-5H3,(H,30,34)(H2,27,29,31,32)/b22-7+.
What are the key properties of N-[(E)-1-[6-[[6-(1-cyclopropylsulfonylpyrazol-4-yl)-5-ethyl-2-pyridinyl]amino]-4-(propan-2-ylamino)-3-pyridinyl]prop-1-enyl]acetamide?
N-[(E)-1-[6-[[6-(1-cyclopropylsulfonylpyrazol-4-yl)-5-ethyl-2-pyridinyl]amino]-4-(propan-2-ylamino)-3-pyridinyl]prop-1-enyl]acetamide has a molecular weight of 523.66 g/mol, XLogP of 4.30, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[6-[[6-(1-cyclopropylsulfonylpyrazol-4-yl)-5-ethyl-2-pyridinyl]amino]-4-(propan-2-ylamino)-3-pyridinyl]prop-1-enyl]acetamide is sourced from PubChem (CID 163889341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).