(1S,2S,3R)-2-(3-chlorophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]-3-fluorocyclopropane-1-carboxamide

C25H22ClFN6O — CID 167228528

IUPAC(1S,2S,3R)-2-(3-chlorophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]-3-fluorocyclopropane-1-carboxamide
SMILESO=C(Nc1cc(NCc2cn3cc(C4CC4)ccc3n2)ncn1)[C@H]1[C@H](F)[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C25H22ClFN6O/c26-17-3-1-2-15(8-17)22-23(24(22)27)25(34)32-20-9-19(29-13-30-20)28-10-18-12-33-11-16(14-4-5-14)6-7-21(33)31-18/h1-3,6-9,11-14,22-24H,4-5,10H2,(H2,28,29,30,32,34)/t22-,23-,24-/m1/s1
InChIKeyBQOBUDWKZYVMPQ-WXFUMESZSA-N
MW476.94 g/mol
LogP4.96
Rot. Bonds7

About (1S,2S,3R)-2-(3-chlorophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]-3-fluorocyclopropane-1-carboxamide

(1S,2S,3R)-2-(3-chlorophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]-3-fluorocyclopropane-1-carboxamide (PubChem CID 167228528) has the molecular formula C25H22ClFN6O and a molecular weight of 476.94 g/mol. Its IUPAC name is (1S,2S,3R)-2-(3-chlorophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]-3-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S,2S,3R)-2-(3-chlorophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]-3-fluorocyclopropane-1-carboxamide
PubChem CID167228528
Molecular FormulaC25H22ClFN6O
Molecular Weight476.94 g/mol
Exact Mass476.15
IUPAC Name(1S,2S,3R)-2-(3-chlorophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]-3-fluorocyclopropane-1-carboxamide
SMILESO=C(Nc1cc(NCc2cn3cc(C4CC4)ccc3n2)ncn1)[C@H]1[C@H](F)[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C25H22ClFN6O/c26-17-3-1-2-15(8-17)22-23(24(22)27)25(34)32-20-9-19(29-13-30-20)28-10-18-12-33-11-16(14-4-5-14)6-7-21(33)31-18/h1-3,6-9,11-14,22-24H,4-5,10H2,(H2,28,29,30,32,34)/t22-,23-,24-/m1/s1
InChIKeyBQOBUDWKZYVMPQ-WXFUMESZSA-N
XLogP4.96
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.94
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-2-(3-chlorophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]-3-fluorocyclopropane-1-carboxamide?
The IUPAC name of (1S,2S,3R)-2-(3-chlorophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]-3-fluorocyclopropane-1-carboxamide (CID 167228528) is (1S,2S,3R)-2-(3-chlorophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]-3-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for (1S,2S,3R)-2-(3-chlorophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]-3-fluorocyclopropane-1-carboxamide?
The canonical SMILES for (1S,2S,3R)-2-(3-chlorophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]-3-fluorocyclopropane-1-carboxamide is O=C(Nc1cc(NCc2cn3cc(C4CC4)ccc3n2)ncn1)[C@H]1[C@H](F)[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of (1S,2S,3R)-2-(3-chlorophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]-3-fluorocyclopropane-1-carboxamide?
The InChIKey is BQOBUDWKZYVMPQ-WXFUMESZSA-N. The full InChI is InChI=1S/C25H22ClFN6O/c26-17-3-1-2-15(8-17)22-23(24(22)27)25(34)32-20-9-19(29-13-30-20)28-10-18-12-33-11-16(14-4-5-14)6-7-21(33)31-18/h1-3,6-9,11-14,22-24H,4-5,10H2,(H2,28,29,30,32,34)/t22-,23-,24-/m1/s1.
What are the key properties of (1S,2S,3R)-2-(3-chlorophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]-3-fluorocyclopropane-1-carboxamide?
(1S,2S,3R)-2-(3-chlorophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]-3-fluorocyclopropane-1-carboxamide has a molecular weight of 476.94 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-2-(3-chlorophenyl)-N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]-3-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 167228528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).