2-fluoro-N-[1-[3-methyl-2-[[[2-(piperidin-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]indol-5-yl]prop-2-enamide

C33H38FN9O — CID 169186857

IUPAC2-fluoro-N-[1-[3-methyl-2-[[[2-(piperidin-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]indol-5-yl]prop-2-enamide
SMILESC=C(F)C(=O)Nc1ccc2c(ccn2-c2cccc(C)c2CNc2nc(NCC3CCNCC3)nc3c(C(C)C)cnn23)c1
InChIInChI=1S/C33H38FN9O/c1-20(2)26-19-38-43-30(26)40-32(36-17-23-10-13-35-14-11-23)41-33(43)37-18-27-21(3)6-5-7-29(27)42-15-12-24-16-25(8-9-28(24)42)39-31(44)22(4)34/h5-9,12,15-16,19-20,23,35H,4,10-11,13-14,17-18H2,1-3H3,(H,39,44)(H2,36,37,40,41)
InChIKeyGKDQMVHKTLZGTB-UHFFFAOYSA-N
MW595.73 g/mol
LogP5.95
Rot. Bonds10

About 2-fluoro-N-[1-[3-methyl-2-[[[2-(piperidin-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]indol-5-yl]prop-2-enamide

2-fluoro-N-[1-[3-methyl-2-[[[2-(piperidin-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]indol-5-yl]prop-2-enamide (PubChem CID 169186857) has the molecular formula C33H38FN9O and a molecular weight of 595.73 g/mol. Its IUPAC name is 2-fluoro-N-[1-[3-methyl-2-[[[2-(piperidin-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]indol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name2-fluoro-N-[1-[3-methyl-2-[[[2-(piperidin-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]indol-5-yl]prop-2-enamide
PubChem CID169186857
Molecular FormulaC33H38FN9O
Molecular Weight595.73 g/mol
Exact Mass595.32
IUPAC Name2-fluoro-N-[1-[3-methyl-2-[[[2-(piperidin-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]indol-5-yl]prop-2-enamide
SMILESC=C(F)C(=O)Nc1ccc2c(ccn2-c2cccc(C)c2CNc2nc(NCC3CCNCC3)nc3c(C(C)C)cnn23)c1
InChIInChI=1S/C33H38FN9O/c1-20(2)26-19-38-43-30(26)40-32(36-17-23-10-13-35-14-11-23)41-33(43)37-18-27-21(3)6-5-7-29(27)42-15-12-24-16-25(8-9-28(24)42)39-31(44)22(4)34/h5-9,12,15-16,19-20,23,35H,4,10-11,13-14,17-18H2,1-3H3,(H,39,44)(H2,36,37,40,41)
InChIKeyGKDQMVHKTLZGTB-UHFFFAOYSA-N
XLogP5.95
TPSA113.20 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.73
LogP ≤ 55.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-fluoro-N-[1-[3-methyl-2-[[[2-(piperidin-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]indol-5-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-[3-methyl-2-[[[2-(piperidin-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]indol-5-yl]prop-2-enamide?
The IUPAC name of 2-fluoro-N-[1-[3-methyl-2-[[[2-(piperidin-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]indol-5-yl]prop-2-enamide (CID 169186857) is 2-fluoro-N-[1-[3-methyl-2-[[[2-(piperidin-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]indol-5-yl]prop-2-enamide.
What is the SMILES notation for 2-fluoro-N-[1-[3-methyl-2-[[[2-(piperidin-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]indol-5-yl]prop-2-enamide?
The canonical SMILES for 2-fluoro-N-[1-[3-methyl-2-[[[2-(piperidin-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]indol-5-yl]prop-2-enamide is C=C(F)C(=O)Nc1ccc2c(ccn2-c2cccc(C)c2CNc2nc(NCC3CCNCC3)nc3c(C(C)C)cnn23)c1.
What is the InChIKey of 2-fluoro-N-[1-[3-methyl-2-[[[2-(piperidin-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]indol-5-yl]prop-2-enamide?
The InChIKey is GKDQMVHKTLZGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN9O/c1-20(2)26-19-38-43-30(26)40-32(36-17-23-10-13-35-14-11-23)41-33(43)37-18-27-21(3)6-5-7-29(27)42-15-12-24-16-25(8-9-28(24)42)39-31(44)22(4)34/h5-9,12,15-16,19-20,23,35H,4,10-11,13-14,17-18H2,1-3H3,(H,39,44)(H2,36,37,40,41).
What are the key properties of 2-fluoro-N-[1-[3-methyl-2-[[[2-(piperidin-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]indol-5-yl]prop-2-enamide?
2-fluoro-N-[1-[3-methyl-2-[[[2-(piperidin-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]indol-5-yl]prop-2-enamide has a molecular weight of 595.73 g/mol, XLogP of 5.95, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[1-[3-methyl-2-[[[2-(piperidin-4-ylmethylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]indol-5-yl]prop-2-enamide is sourced from PubChem (CID 169186857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).