(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

C20H28N8O — CID 166612635

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
SMILESNc1ccnc(N[C@@H]2CN3CCCC[C@@]3(C(=O)NCc3cc(C4CC4)n[nH]3)C2)n1
InChIInChI=1S/C20H28N8O/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/h5,7,9,13,15H,1-4,6,8,10-12H2,(H,23,29)(H,26,27)(H3,21,22,24,25)/t15-,20-/m0/s1
InChIKeyADTHVLCDIQGPPY-YWZLYKJASA-N
MW396.50 g/mol
LogP1.38
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

(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 (PubChem CID 166612635) has the molecular formula C20H28N8O and a molecular weight of 396.50 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.

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
PubChem CID166612635
Molecular FormulaC20H28N8O
Molecular Weight396.50 g/mol
Exact Mass396.24
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
SMILESNc1ccnc(N[C@@H]2CN3CCCC[C@@]3(C(=O)NCc3cc(C4CC4)n[nH]3)C2)n1
InChIInChI=1S/C20H28N8O/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/h5,7,9,13,15H,1-4,6,8,10-12H2,(H,23,29)(H,26,27)(H3,21,22,24,25)/t15-,20-/m0/s1
InChIKeyADTHVLCDIQGPPY-YWZLYKJASA-N
XLogP1.38
TPSA124.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 with MolForge

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Related Compounds

(3R)-3-[3-[[2-[(4-aminocyclohexyl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one
CID 122182485
(3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one
CID 122182486
(3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-ethylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpyrrolidin-2-one
CID 122182487
3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methylpiperidin-2-one
CID 122182488
(3R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-ethylpyrrolidin-2-one
CID 122182489
(3S,4R)-3-[3-[[2-[(4-aminocyclohexyl)methyl-methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1,4-dimethylpyrrolidin-2-one
CID 122182490
[(3R)-3-aminopiperidin-1-yl]-[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanone
CID 57680677
(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-piperidin-3-ylpyrrolidine-2-carboxamide
CID 57680757
4-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 134822889
US10022354, Example 197
CID 121279738
[(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 57874877
1-methyl-4-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-2-one
CID 134822708

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?
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 (CID 166612635) 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.
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?
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 is Nc1ccnc(N[C@@H]2CN3CCCC[C@@]3(C(=O)NCc3cc(C4CC4)n[nH]3)C2)n1.
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?
The InChIKey is ADTHVLCDIQGPPY-YWZLYKJASA-N. The full InChI is InChI=1S/C20H28N8O/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/h5,7,9,13,15H,1-4,6,8,10-12H2,(H,23,29)(H,26,27)(H3,21,22,24,25)/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?
(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 has a molecular weight of 396.50 g/mol, XLogP of 1.38, 6 rotatable bonds, 4 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 166612635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).