4-[(8R)-4-amino-8-(prop-2-enoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-(5-fluoro-2-pyridinyl)benzamide

C25H22FN7O2 — CID 134551022

IUPAC4-[(8R)-4-amino-8-(prop-2-enoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-(5-fluoro-2-pyridinyl)benzamide
SMILESC=CC(=O)N[C@@H]1CCc2c(-c3ccc(C(=O)Nc4ccc(F)cn4)cc3)c3c(N)ncnc3n2C1
InChIInChI=1S/C25H22FN7O2/c1-2-20(34)31-17-8-9-18-21(22-23(27)29-13-30-24(22)33(18)12-17)14-3-5-15(6-4-14)25(35)32-19-10-7-16(26)11-28-19/h2-7,10-11,13,17H,1,8-9,12H2,(H,31,34)(H2,27,29,30)(H,28,32,35)/t17-/m1/s1
InChIKeyDNFQAMXTOTYCBX-QGZVFWFLSA-N
MW471.50 g/mol
LogP3.08
Rot. Bonds5

About 4-[(8R)-4-amino-8-(prop-2-enoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-(5-fluoro-2-pyridinyl)benzamide

4-[(8R)-4-amino-8-(prop-2-enoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-(5-fluoro-2-pyridinyl)benzamide (PubChem CID 134551022) has the molecular formula C25H22FN7O2 and a molecular weight of 471.50 g/mol. Its IUPAC name is 4-[(8R)-4-amino-8-(prop-2-enoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-(5-fluoro-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[(8R)-4-amino-8-(prop-2-enoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-(5-fluoro-2-pyridinyl)benzamide
PubChem CID134551022
Molecular FormulaC25H22FN7O2
Molecular Weight471.50 g/mol
Exact Mass471.18
IUPAC Name4-[(8R)-4-amino-8-(prop-2-enoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-(5-fluoro-2-pyridinyl)benzamide
SMILESC=CC(=O)N[C@@H]1CCc2c(-c3ccc(C(=O)Nc4ccc(F)cn4)cc3)c3c(N)ncnc3n2C1
InChIInChI=1S/C25H22FN7O2/c1-2-20(34)31-17-8-9-18-21(22-23(27)29-13-30-24(22)33(18)12-17)14-3-5-15(6-4-14)25(35)32-19-10-7-16(26)11-28-19/h2-7,10-11,13,17H,1,8-9,12H2,(H,31,34)(H2,27,29,30)(H,28,32,35)/t17-/m1/s1
InChIKeyDNFQAMXTOTYCBX-QGZVFWFLSA-N
XLogP3.08
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(8R)-4-amino-8-(prop-2-enoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-(5-fluoro-2-pyridinyl)benzamide?
The IUPAC name of 4-[(8R)-4-amino-8-(prop-2-enoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-(5-fluoro-2-pyridinyl)benzamide (CID 134551022) is 4-[(8R)-4-amino-8-(prop-2-enoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-(5-fluoro-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[(8R)-4-amino-8-(prop-2-enoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-(5-fluoro-2-pyridinyl)benzamide?
The canonical SMILES for 4-[(8R)-4-amino-8-(prop-2-enoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-(5-fluoro-2-pyridinyl)benzamide is C=CC(=O)N[C@@H]1CCc2c(-c3ccc(C(=O)Nc4ccc(F)cn4)cc3)c3c(N)ncnc3n2C1.
What is the InChIKey of 4-[(8R)-4-amino-8-(prop-2-enoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-(5-fluoro-2-pyridinyl)benzamide?
The InChIKey is DNFQAMXTOTYCBX-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H22FN7O2/c1-2-20(34)31-17-8-9-18-21(22-23(27)29-13-30-24(22)33(18)12-17)14-3-5-15(6-4-14)25(35)32-19-10-7-16(26)11-28-19/h2-7,10-11,13,17H,1,8-9,12H2,(H,31,34)(H2,27,29,30)(H,28,32,35)/t17-/m1/s1.
What are the key properties of 4-[(8R)-4-amino-8-(prop-2-enoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-(5-fluoro-2-pyridinyl)benzamide?
4-[(8R)-4-amino-8-(prop-2-enoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-(5-fluoro-2-pyridinyl)benzamide has a molecular weight of 471.50 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8R)-4-amino-8-(prop-2-enoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-(5-fluoro-2-pyridinyl)benzamide is sourced from PubChem (CID 134551022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).