N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]-1-(prop-2-enoylamino)cyclopropane-1-carboxamide

C29H28N6O3 — CID 134551007

IUPACN-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]-1-(prop-2-enoylamino)cyclopropane-1-carboxamide
SMILESC=CC(=O)NC1(C(=O)N[C@@H]2CCc3c(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc4n3C2)CC1
InChIInChI=1S/C29H28N6O3/c1-2-23(36)34-29(14-15-29)28(37)33-19-10-13-22-24(25-26(30)31-17-32-27(25)35(22)16-19)18-8-11-21(12-9-18)38-20-6-4-3-5-7-20/h2-9,11-12,17,19H,1,10,13-16H2,(H,33,37)(H,34,36)(H2,30,31,32)/t19-/m1/s1
InChIKeyUXGRGXRAGACCGU-LJQANCHMSA-N
MW508.58 g/mol
LogP3.74
Rot. Bonds7

About N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]-1-(prop-2-enoylamino)cyclopropane-1-carboxamide

N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]-1-(prop-2-enoylamino)cyclopropane-1-carboxamide (PubChem CID 134551007) has the molecular formula C29H28N6O3 and a molecular weight of 508.58 g/mol. Its IUPAC name is N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]-1-(prop-2-enoylamino)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]-1-(prop-2-enoylamino)cyclopropane-1-carboxamide
PubChem CID134551007
Molecular FormulaC29H28N6O3
Molecular Weight508.58 g/mol
Exact Mass508.22
IUPAC NameN-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]-1-(prop-2-enoylamino)cyclopropane-1-carboxamide
SMILESC=CC(=O)NC1(C(=O)N[C@@H]2CCc3c(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc4n3C2)CC1
InChIInChI=1S/C29H28N6O3/c1-2-23(36)34-29(14-15-29)28(37)33-19-10-13-22-24(25-26(30)31-17-32-27(25)35(22)16-19)18-8-11-21(12-9-18)38-20-6-4-3-5-7-20/h2-9,11-12,17,19H,1,10,13-16H2,(H,33,37)(H,34,36)(H2,30,31,32)/t19-/m1/s1
InChIKeyUXGRGXRAGACCGU-LJQANCHMSA-N
XLogP3.74
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 53.74
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 N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]-1-(prop-2-enoylamino)cyclopropane-1-carboxamide?
The IUPAC name of N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]-1-(prop-2-enoylamino)cyclopropane-1-carboxamide (CID 134551007) is N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]-1-(prop-2-enoylamino)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]-1-(prop-2-enoylamino)cyclopropane-1-carboxamide?
The canonical SMILES for N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]-1-(prop-2-enoylamino)cyclopropane-1-carboxamide is C=CC(=O)NC1(C(=O)N[C@@H]2CCc3c(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc4n3C2)CC1.
What is the InChIKey of N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]-1-(prop-2-enoylamino)cyclopropane-1-carboxamide?
The InChIKey is UXGRGXRAGACCGU-LJQANCHMSA-N. The full InChI is InChI=1S/C29H28N6O3/c1-2-23(36)34-29(14-15-29)28(37)33-19-10-13-22-24(25-26(30)31-17-32-27(25)35(22)16-19)18-8-11-21(12-9-18)38-20-6-4-3-5-7-20/h2-9,11-12,17,19H,1,10,13-16H2,(H,33,37)(H,34,36)(H2,30,31,32)/t19-/m1/s1.
What are the key properties of N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]-1-(prop-2-enoylamino)cyclopropane-1-carboxamide?
N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]-1-(prop-2-enoylamino)cyclopropane-1-carboxamide has a molecular weight of 508.58 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]-1-(prop-2-enoylamino)cyclopropane-1-carboxamide is sourced from PubChem (CID 134551007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).