(2S,8aS)-2-[(4-aminopyrimidin-2-yl)amino]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxamide;formic acid

C22H32N8O5 — CID 171321716

IUPAC(2S,8aS)-2-[(4-aminopyrimidin-2-yl)amino]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxamide;formic acid
SMILESNc1ccnc(N[C@@H]2CN3CCCC[C@@]3(C(=O)NCc3cc(C4CC4)n[nH]3)C2)n1.O=CO.O=CO
InChIInChI=1S/C20H28N8O.2CH2O2/c21-17-5-7-22-19(25-17)24-15-10-20(6-1-2-8-28(20)12-15)18(29)23-11-14-9-16(27-26-14)13-3-4-13;2*2-1-3/h5,7,9,13,15H,1-4,6,8,10-12H2,(H,23,29)(H,26,27)(H3,21,22,24,25);2*1H,(H,2,3)/t15-,20-;;/m0../s1
InChIKeyWUSOXUXYFMNTGB-XPYPCIIASA-N
MW488.55 g/mol
LogP0.79
Rot. Bonds6

About (2S,8aS)-2-[(4-aminopyrimidin-2-yl)amino]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxamide;formic acid

(2S,8aS)-2-[(4-aminopyrimidin-2-yl)amino]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxamide;formic acid (PubChem CID 171321716) has the molecular formula C22H32N8O5 and a molecular weight of 488.55 g/mol. Its IUPAC name is (2S,8aS)-2-[(4-aminopyrimidin-2-yl)amino]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxamide;formic acid.

Molecular Properties

Compound Name(2S,8aS)-2-[(4-aminopyrimidin-2-yl)amino]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxamide;formic acid
PubChem CID171321716
Molecular FormulaC22H32N8O5
Molecular Weight488.55 g/mol
Exact Mass488.25
IUPAC Name(2S,8aS)-2-[(4-aminopyrimidin-2-yl)amino]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxamide;formic acid
SMILESNc1ccnc(N[C@@H]2CN3CCCC[C@@]3(C(=O)NCc3cc(C4CC4)n[nH]3)C2)n1.O=CO.O=CO
InChIInChI=1S/C20H28N8O.2CH2O2/c21-17-5-7-22-19(25-17)24-15-10-20(6-1-2-8-28(20)12-15)18(29)23-11-14-9-16(27-26-14)13-3-4-13;2*2-1-3/h5,7,9,13,15H,1-4,6,8,10-12H2,(H,23,29)(H,26,27)(H3,21,22,24,25);2*1H,(H,2,3)/t15-,20-;;/m0../s1
InChIKeyWUSOXUXYFMNTGB-XPYPCIIASA-N
XLogP0.79
TPSA199.45 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 50.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,8aS)-2-[(4-aminopyrimidin-2-yl)amino]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxamide;formic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,8aS)-2-[(4-amino-2-pyrimidinyl)amino]-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]hexahydro-8a(1H)-indolizinecarboxamide diformate
CID 166612635
formic acid;(1S,2S,4R)-2-(3-methylbutyl)-7-(2-methylpyrimidin-4-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 171713129
N-[1-(4-cyclopropylpyrimidin-2-yl)pyrrolidin-3-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
CID 177866892

Frequently Asked Questions

What is the IUPAC name of (2S,8aS)-2-[(4-aminopyrimidin-2-yl)amino]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxamide;formic acid?
The IUPAC name of (2S,8aS)-2-[(4-aminopyrimidin-2-yl)amino]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxamide;formic acid (CID 171321716) is (2S,8aS)-2-[(4-aminopyrimidin-2-yl)amino]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxamide;formic acid.
What is the SMILES notation for (2S,8aS)-2-[(4-aminopyrimidin-2-yl)amino]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxamide;formic acid?
The canonical SMILES for (2S,8aS)-2-[(4-aminopyrimidin-2-yl)amino]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxamide;formic acid is Nc1ccnc(N[C@@H]2CN3CCCC[C@@]3(C(=O)NCc3cc(C4CC4)n[nH]3)C2)n1.O=CO.O=CO.
What is the InChIKey of (2S,8aS)-2-[(4-aminopyrimidin-2-yl)amino]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxamide;formic acid?
The InChIKey is WUSOXUXYFMNTGB-XPYPCIIASA-N. The full InChI is InChI=1S/C20H28N8O.2CH2O2/c21-17-5-7-22-19(25-17)24-15-10-20(6-1-2-8-28(20)12-15)18(29)23-11-14-9-16(27-26-14)13-3-4-13;2*2-1-3/h5,7,9,13,15H,1-4,6,8,10-12H2,(H,23,29)(H,26,27)(H3,21,22,24,25);2*1H,(H,2,3)/t15-,20-;;/m0../s1.
What are the key properties of (2S,8aS)-2-[(4-aminopyrimidin-2-yl)amino]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxamide;formic acid?
(2S,8aS)-2-[(4-aminopyrimidin-2-yl)amino]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxamide;formic acid has a molecular weight of 488.55 g/mol, XLogP of 0.79, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8aS)-2-[(4-aminopyrimidin-2-yl)amino]-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxamide;formic acid is sourced from PubChem (CID 171321716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).