[(3R,4S,5R)-5-[3-[[2-cyano-8-(2-methylpyrazol-3-yl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-pentylcarbamate

C24H27FN10O3 — CID 169141647

IUPAC[(3R,4S,5R)-5-[3-[[2-cyano-8-(2-methylpyrazol-3-yl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-pentylcarbamate
SMILESCCCCCNC(=O)O[C@@H]1CO[C@H](c2cc(Nc3ncc(-c4ccnn4C)c4nc(C#N)cn34)n[nH]2)[C@@H]1F
InChIInChI=1S/C24H27FN10O3/c1-3-4-5-7-27-24(36)38-18-13-37-21(20(18)25)16-9-19(33-32-16)31-23-28-11-15(17-6-8-29-34(17)2)22-30-14(10-26)12-35(22)23/h6,8-9,11-12,18,20-21H,3-5,7,13H2,1-2H3,(H,27,36)(H2,28,31,32,33)/t18-,20-,21-/m1/s1
InChIKeyTVQGKHOALPWDLK-HMXCVIKNSA-N
MW522.55 g/mol
LogP3.16
Rot. Bonds9

About [(3R,4S,5R)-5-[3-[[2-cyano-8-(2-methylpyrazol-3-yl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-pentylcarbamate

[(3R,4S,5R)-5-[3-[[2-cyano-8-(2-methylpyrazol-3-yl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-pentylcarbamate (PubChem CID 169141647) has the molecular formula C24H27FN10O3 and a molecular weight of 522.55 g/mol. Its IUPAC name is [(3R,4S,5R)-5-[3-[[2-cyano-8-(2-methylpyrazol-3-yl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-pentylcarbamate.

Molecular Properties

Compound Name[(3R,4S,5R)-5-[3-[[2-cyano-8-(2-methylpyrazol-3-yl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-pentylcarbamate
PubChem CID169141647
Molecular FormulaC24H27FN10O3
Molecular Weight522.55 g/mol
Exact Mass522.23
IUPAC Name[(3R,4S,5R)-5-[3-[[2-cyano-8-(2-methylpyrazol-3-yl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-pentylcarbamate
SMILESCCCCCNC(=O)O[C@@H]1CO[C@H](c2cc(Nc3ncc(-c4ccnn4C)c4nc(C#N)cn34)n[nH]2)[C@@H]1F
InChIInChI=1S/C24H27FN10O3/c1-3-4-5-7-27-24(36)38-18-13-37-21(20(18)25)16-9-19(33-32-16)31-23-28-11-15(17-6-8-29-34(17)2)22-30-14(10-26)12-35(22)23/h6,8-9,11-12,18,20-21H,3-5,7,13H2,1-2H3,(H,27,36)(H2,28,31,32,33)/t18-,20-,21-/m1/s1
InChIKeyTVQGKHOALPWDLK-HMXCVIKNSA-N
XLogP3.16
TPSA160.07 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.55
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(3R,4S,5R)-5-[3-[[2-cyano-8-(2-methylpyrazol-3-yl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-pentylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-5-[3-[[2-cyano-8-(2-methylpyrazol-3-yl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-pentylcarbamate?
The IUPAC name of [(3R,4S,5R)-5-[3-[[2-cyano-8-(2-methylpyrazol-3-yl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-pentylcarbamate (CID 169141647) is [(3R,4S,5R)-5-[3-[[2-cyano-8-(2-methylpyrazol-3-yl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-pentylcarbamate.
What is the SMILES notation for [(3R,4S,5R)-5-[3-[[2-cyano-8-(2-methylpyrazol-3-yl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-pentylcarbamate?
The canonical SMILES for [(3R,4S,5R)-5-[3-[[2-cyano-8-(2-methylpyrazol-3-yl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-pentylcarbamate is CCCCCNC(=O)O[C@@H]1CO[C@H](c2cc(Nc3ncc(-c4ccnn4C)c4nc(C#N)cn34)n[nH]2)[C@@H]1F.
What is the InChIKey of [(3R,4S,5R)-5-[3-[[2-cyano-8-(2-methylpyrazol-3-yl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-pentylcarbamate?
The InChIKey is TVQGKHOALPWDLK-HMXCVIKNSA-N. The full InChI is InChI=1S/C24H27FN10O3/c1-3-4-5-7-27-24(36)38-18-13-37-21(20(18)25)16-9-19(33-32-16)31-23-28-11-15(17-6-8-29-34(17)2)22-30-14(10-26)12-35(22)23/h6,8-9,11-12,18,20-21H,3-5,7,13H2,1-2H3,(H,27,36)(H2,28,31,32,33)/t18-,20-,21-/m1/s1.
What are the key properties of [(3R,4S,5R)-5-[3-[[2-cyano-8-(2-methylpyrazol-3-yl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-pentylcarbamate?
[(3R,4S,5R)-5-[3-[[2-cyano-8-(2-methylpyrazol-3-yl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-pentylcarbamate has a molecular weight of 522.55 g/mol, XLogP of 3.16, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-5-[3-[[2-cyano-8-(2-methylpyrazol-3-yl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-pentylcarbamate is sourced from PubChem (CID 169141647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).