benzyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate

C28H31FN8O2 — CID 86692681

IUPACbenzyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2cc(N[C@@H]3CCCNC3)nc(-c3cnc4ccc(F)cn34)n2)CC1
InChIInChI=1S/C28H31FN8O2/c29-21-8-9-25-31-17-23(37(25)18-21)27-33-24(32-22-7-4-10-30-16-22)15-26(34-27)35-11-13-36(14-12-35)28(38)39-19-20-5-2-1-3-6-20/h1-3,5-6,8-9,15,17-18,22,30H,4,7,10-14,16,19H2,(H,32,33,34)/t22-/m1/s1
InChIKeyXRXNYXGBVQYKGR-JOCHJYFZSA-N
MW530.61 g/mol
LogP3.55
Rot. Bonds6

About benzyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate

benzyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 86692681) has the molecular formula C28H31FN8O2 and a molecular weight of 530.61 g/mol. Its IUPAC name is benzyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID86692681
Molecular FormulaC28H31FN8O2
Molecular Weight530.61 g/mol
Exact Mass530.26
IUPAC Namebenzyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2cc(N[C@@H]3CCCNC3)nc(-c3cnc4ccc(F)cn34)n2)CC1
InChIInChI=1S/C28H31FN8O2/c29-21-8-9-25-31-17-23(37(25)18-21)27-33-24(32-22-7-4-10-30-16-22)15-26(34-27)35-11-13-36(14-12-35)28(38)39-19-20-5-2-1-3-6-20/h1-3,5-6,8-9,15,17-18,22,30H,4,7,10-14,16,19H2,(H,32,33,34)/t22-/m1/s1
InChIKeyXRXNYXGBVQYKGR-JOCHJYFZSA-N
XLogP3.55
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate (CID 86692681) is benzyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(c2cc(N[C@@H]3CCCNC3)nc(-c3cnc4ccc(F)cn34)n2)CC1.
What is the InChIKey of benzyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is XRXNYXGBVQYKGR-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H31FN8O2/c29-21-8-9-25-31-17-23(37(25)18-21)27-33-24(32-22-7-4-10-30-16-22)15-26(34-27)35-11-13-36(14-12-35)28(38)39-19-20-5-2-1-3-6-20/h1-3,5-6,8-9,15,17-18,22,30H,4,7,10-14,16,19H2,(H,32,33,34)/t22-/m1/s1.
What are the key properties of benzyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate?
benzyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 530.61 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 86692681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).