tert-butyl 4-[5-chloro-8-(1H-pyrazol-5-yl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C24H25ClN8O2 — CID 86716659

IUPACtert-butyl 4-[5-chloro-8-(1H-pyrazol-5-yl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(-c3ccncc3)nc3c(-c4ccn[nH]4)ncc(Cl)c23)CC1
InChIInChI=1S/C24H25ClN8O2/c1-24(2,3)35-23(34)33-12-10-32(11-13-33)22-18-16(25)14-27-19(17-6-9-28-31-17)20(18)29-21(30-22)15-4-7-26-8-5-15/h4-9,14H,10-13H2,1-3H3,(H,28,31)
InChIKeyOTDHBBFWBNXIOB-UHFFFAOYSA-N
MW492.97 g/mol
LogP4.19
Rot. Bonds3

About tert-butyl 4-[5-chloro-8-(1H-pyrazol-5-yl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[5-chloro-8-(1H-pyrazol-5-yl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 86716659) has the molecular formula C24H25ClN8O2 and a molecular weight of 492.97 g/mol. Its IUPAC name is tert-butyl 4-[5-chloro-8-(1H-pyrazol-5-yl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-chloro-8-(1H-pyrazol-5-yl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID86716659
Molecular FormulaC24H25ClN8O2
Molecular Weight492.97 g/mol
Exact Mass492.18
IUPAC Nametert-butyl 4-[5-chloro-8-(1H-pyrazol-5-yl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(-c3ccncc3)nc3c(-c4ccn[nH]4)ncc(Cl)c23)CC1
InChIInChI=1S/C24H25ClN8O2/c1-24(2,3)35-23(34)33-12-10-32(11-13-33)22-18-16(25)14-27-19(17-6-9-28-31-17)20(18)29-21(30-22)15-4-7-26-8-5-15/h4-9,14H,10-13H2,1-3H3,(H,28,31)
InChIKeyOTDHBBFWBNXIOB-UHFFFAOYSA-N
XLogP4.19
TPSA113.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.97
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-chloro-8-(1H-pyrazol-5-yl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-chloro-8-(1H-pyrazol-5-yl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 86716659) is tert-butyl 4-[5-chloro-8-(1H-pyrazol-5-yl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-chloro-8-(1H-pyrazol-5-yl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-chloro-8-(1H-pyrazol-5-yl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(-c3ccncc3)nc3c(-c4ccn[nH]4)ncc(Cl)c23)CC1.
What is the InChIKey of tert-butyl 4-[5-chloro-8-(1H-pyrazol-5-yl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is OTDHBBFWBNXIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN8O2/c1-24(2,3)35-23(34)33-12-10-32(11-13-33)22-18-16(25)14-27-19(17-6-9-28-31-17)20(18)29-21(30-22)15-4-7-26-8-5-15/h4-9,14H,10-13H2,1-3H3,(H,28,31).
What are the key properties of tert-butyl 4-[5-chloro-8-(1H-pyrazol-5-yl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-chloro-8-(1H-pyrazol-5-yl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 492.97 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-chloro-8-(1H-pyrazol-5-yl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 86716659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).