1-[3-[2-[2-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one

C29H36FN7O3 — CID 147083682

IUPAC1-[3-[2-[2-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(=O)Cc2cc(CNc3nc(NC4CCOCC4)nc4c(C(C)C)cnn34)ccc2F)C1
InChIInChI=1S/C29H36FN7O3/c1-4-26(39)36-10-7-20(17-36)25(38)14-21-13-19(5-6-24(21)30)15-31-29-35-28(33-22-8-11-40-12-9-22)34-27-23(18(2)3)16-32-37(27)29/h4-6,13,16,18,20,22H,1,7-12,14-15,17H2,2-3H3,(H2,31,33,34,35)
InChIKeyBHKQNFKVVFELJX-UHFFFAOYSA-N
MW549.65 g/mol
LogP3.74
Rot. Bonds10

About 1-[3-[2-[2-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[2-[2-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 147083682) has the molecular formula C29H36FN7O3 and a molecular weight of 549.65 g/mol. Its IUPAC name is 1-[3-[2-[2-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[2-[2-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID147083682
Molecular FormulaC29H36FN7O3
Molecular Weight549.65 g/mol
Exact Mass549.29
IUPAC Name1-[3-[2-[2-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(=O)Cc2cc(CNc3nc(NC4CCOCC4)nc4c(C(C)C)cnn34)ccc2F)C1
InChIInChI=1S/C29H36FN7O3/c1-4-26(39)36-10-7-20(17-36)25(38)14-21-13-19(5-6-24(21)30)15-31-29-35-28(33-22-8-11-40-12-9-22)34-27-23(18(2)3)16-32-37(27)29/h4-6,13,16,18,20,22H,1,7-12,14-15,17H2,2-3H3,(H2,31,33,34,35)
InChIKeyBHKQNFKVVFELJX-UHFFFAOYSA-N
XLogP3.74
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.65
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[3-[2-[2-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[2-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[2-[2-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 147083682) is 1-[3-[2-[2-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[2-[2-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[2-[2-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(C(=O)Cc2cc(CNc3nc(NC4CCOCC4)nc4c(C(C)C)cnn34)ccc2F)C1.
What is the InChIKey of 1-[3-[2-[2-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is BHKQNFKVVFELJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN7O3/c1-4-26(39)36-10-7-20(17-36)25(38)14-21-13-19(5-6-24(21)30)15-31-29-35-28(33-22-8-11-40-12-9-22)34-27-23(18(2)3)16-32-37(27)29/h4-6,13,16,18,20,22H,1,7-12,14-15,17H2,2-3H3,(H2,31,33,34,35).
What are the key properties of 1-[3-[2-[2-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[2-[2-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 549.65 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[2-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 147083682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).