(2R)-N-(1-oxidopyridin-1-ium-3-yl)-1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carboxamide

C23H28N8O2 — CID 90259655

IUPAC(2R)-N-(1-oxidopyridin-1-ium-3-yl)-1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)c1cc(Nc2nc(N3CCC[C@@H]3C(=O)Nc3ccc[n+]([O-])c3)nc3c2CCC3)n[nH]1
InChIInChI=1S/C23H28N8O2/c1-14(2)18-12-20(29-28-18)26-21-16-7-3-8-17(16)25-23(27-21)31-11-5-9-19(31)22(32)24-15-6-4-10-30(33)13-15/h4,6,10,12-14,19H,3,5,7-9,11H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)/t19-/m1/s1
InChIKeyZJQJBWNBXANBIG-LJQANCHMSA-N
MW448.53 g/mol
LogP2.80
Rot. Bonds6

About (2R)-N-(1-oxidopyridin-1-ium-3-yl)-1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carboxamide

(2R)-N-(1-oxidopyridin-1-ium-3-yl)-1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 90259655) has the molecular formula C23H28N8O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is (2R)-N-(1-oxidopyridin-1-ium-3-yl)-1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(1-oxidopyridin-1-ium-3-yl)-1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
PubChem CID90259655
Molecular FormulaC23H28N8O2
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC Name(2R)-N-(1-oxidopyridin-1-ium-3-yl)-1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)c1cc(Nc2nc(N3CCC[C@@H]3C(=O)Nc3ccc[n+]([O-])c3)nc3c2CCC3)n[nH]1
InChIInChI=1S/C23H28N8O2/c1-14(2)18-12-20(29-28-18)26-21-16-7-3-8-17(16)25-23(27-21)31-11-5-9-19(31)22(32)24-15-6-4-10-30(33)13-15/h4,6,10,12-14,19H,3,5,7-9,11H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)/t19-/m1/s1
InChIKeyZJQJBWNBXANBIG-LJQANCHMSA-N
XLogP2.80
TPSA125.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-oxidopyridin-1-ium-3-yl)-1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-(1-oxidopyridin-1-ium-3-yl)-1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (CID 90259655) is (2R)-N-(1-oxidopyridin-1-ium-3-yl)-1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-(1-oxidopyridin-1-ium-3-yl)-1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-(1-oxidopyridin-1-ium-3-yl)-1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is CC(C)c1cc(Nc2nc(N3CCC[C@@H]3C(=O)Nc3ccc[n+]([O-])c3)nc3c2CCC3)n[nH]1.
What is the InChIKey of (2R)-N-(1-oxidopyridin-1-ium-3-yl)-1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is ZJQJBWNBXANBIG-LJQANCHMSA-N. The full InChI is InChI=1S/C23H28N8O2/c1-14(2)18-12-20(29-28-18)26-21-16-7-3-8-17(16)25-23(27-21)31-11-5-9-19(31)22(32)24-15-6-4-10-30(33)13-15/h4,6,10,12-14,19H,3,5,7-9,11H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)/t19-/m1/s1.
What are the key properties of (2R)-N-(1-oxidopyridin-1-ium-3-yl)-1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
(2R)-N-(1-oxidopyridin-1-ium-3-yl)-1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 448.53 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1-oxidopyridin-1-ium-3-yl)-1-[4-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90259655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).