[5-(2-methyl-4-pyridinyl)pyrimidin-2-yl] 4-[5-chloro-3-(methoxymethyl)-1H-indol-2-yl]piperazine-1-carboxylate

C25H25ClN6O3 — CID 22710689

IUPAC[5-(2-methyl-4-pyridinyl)pyrimidin-2-yl] 4-[5-chloro-3-(methoxymethyl)-1H-indol-2-yl]piperazine-1-carboxylate
SMILESCOCc1c(N2CCN(C(=O)Oc3ncc(-c4ccnc(C)c4)cn3)CC2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C25H25ClN6O3/c1-16-11-17(5-6-27-16)18-13-28-24(29-14-18)35-25(33)32-9-7-31(8-10-32)23-21(15-34-2)20-12-19(26)3-4-22(20)30-23/h3-6,11-14,30H,7-10,15H2,1-2H3
InChIKeyBPYGYQRDTDENLX-UHFFFAOYSA-N
MW492.97 g/mol
LogP4.45
Rot. Bonds5

About [5-(2-methyl-4-pyridinyl)pyrimidin-2-yl] 4-[5-chloro-3-(methoxymethyl)-1H-indol-2-yl]piperazine-1-carboxylate

[5-(2-methyl-4-pyridinyl)pyrimidin-2-yl] 4-[5-chloro-3-(methoxymethyl)-1H-indol-2-yl]piperazine-1-carboxylate (PubChem CID 22710689) has the molecular formula C25H25ClN6O3 and a molecular weight of 492.97 g/mol. Its IUPAC name is [5-(2-methyl-4-pyridinyl)pyrimidin-2-yl] 4-[5-chloro-3-(methoxymethyl)-1H-indol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[5-(2-methyl-4-pyridinyl)pyrimidin-2-yl] 4-[5-chloro-3-(methoxymethyl)-1H-indol-2-yl]piperazine-1-carboxylate
PubChem CID22710689
Molecular FormulaC25H25ClN6O3
Molecular Weight492.97 g/mol
Exact Mass492.17
IUPAC Name[5-(2-methyl-4-pyridinyl)pyrimidin-2-yl] 4-[5-chloro-3-(methoxymethyl)-1H-indol-2-yl]piperazine-1-carboxylate
SMILESCOCc1c(N2CCN(C(=O)Oc3ncc(-c4ccnc(C)c4)cn3)CC2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C25H25ClN6O3/c1-16-11-17(5-6-27-16)18-13-28-24(29-14-18)35-25(33)32-9-7-31(8-10-32)23-21(15-34-2)20-12-19(26)3-4-22(20)30-23/h3-6,11-14,30H,7-10,15H2,1-2H3
InChIKeyBPYGYQRDTDENLX-UHFFFAOYSA-N
XLogP4.45
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.97
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(2-methyl-4-pyridinyl)pyrimidin-2-yl] 4-[5-chloro-3-(methoxymethyl)-1H-indol-2-yl]piperazine-1-carboxylate?
The IUPAC name of [5-(2-methyl-4-pyridinyl)pyrimidin-2-yl] 4-[5-chloro-3-(methoxymethyl)-1H-indol-2-yl]piperazine-1-carboxylate (CID 22710689) is [5-(2-methyl-4-pyridinyl)pyrimidin-2-yl] 4-[5-chloro-3-(methoxymethyl)-1H-indol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for [5-(2-methyl-4-pyridinyl)pyrimidin-2-yl] 4-[5-chloro-3-(methoxymethyl)-1H-indol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for [5-(2-methyl-4-pyridinyl)pyrimidin-2-yl] 4-[5-chloro-3-(methoxymethyl)-1H-indol-2-yl]piperazine-1-carboxylate is COCc1c(N2CCN(C(=O)Oc3ncc(-c4ccnc(C)c4)cn3)CC2)[nH]c2ccc(Cl)cc12.
What is the InChIKey of [5-(2-methyl-4-pyridinyl)pyrimidin-2-yl] 4-[5-chloro-3-(methoxymethyl)-1H-indol-2-yl]piperazine-1-carboxylate?
The InChIKey is BPYGYQRDTDENLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O3/c1-16-11-17(5-6-27-16)18-13-28-24(29-14-18)35-25(33)32-9-7-31(8-10-32)23-21(15-34-2)20-12-19(26)3-4-22(20)30-23/h3-6,11-14,30H,7-10,15H2,1-2H3.
What are the key properties of [5-(2-methyl-4-pyridinyl)pyrimidin-2-yl] 4-[5-chloro-3-(methoxymethyl)-1H-indol-2-yl]piperazine-1-carboxylate?
[5-(2-methyl-4-pyridinyl)pyrimidin-2-yl] 4-[5-chloro-3-(methoxymethyl)-1H-indol-2-yl]piperazine-1-carboxylate has a molecular weight of 492.97 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methyl-4-pyridinyl)pyrimidin-2-yl] 4-[5-chloro-3-(methoxymethyl)-1H-indol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 22710689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).