6-chloro-2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]pyrido[3,4-d]pyrimidine

C22H23ClN4O — CID 118617843

IUPAC6-chloro-2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]pyrido[3,4-d]pyrimidine
SMILESCOc1ccccc1C1CCN(c2nc(C3CC3)nc3cnc(Cl)cc23)CC1
InChIInChI=1S/C22H23ClN4O/c1-28-19-5-3-2-4-16(19)14-8-10-27(11-9-14)22-17-12-20(23)24-13-18(17)25-21(26-22)15-6-7-15/h2-5,12-15H,6-11H2,1H3
InChIKeyJCVJFVSLZXLTTG-UHFFFAOYSA-N
MW394.91 g/mol
LogP4.95
Rot. Bonds4

About 6-chloro-2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]pyrido[3,4-d]pyrimidine

6-chloro-2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]pyrido[3,4-d]pyrimidine (PubChem CID 118617843) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is 6-chloro-2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]pyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-chloro-2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]pyrido[3,4-d]pyrimidine
PubChem CID118617843
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC Name6-chloro-2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]pyrido[3,4-d]pyrimidine
SMILESCOc1ccccc1C1CCN(c2nc(C3CC3)nc3cnc(Cl)cc23)CC1
InChIInChI=1S/C22H23ClN4O/c1-28-19-5-3-2-4-16(19)14-8-10-27(11-9-14)22-17-12-20(23)24-13-18(17)25-21(26-22)15-6-7-15/h2-5,12-15H,6-11H2,1H3
InChIKeyJCVJFVSLZXLTTG-UHFFFAOYSA-N
XLogP4.95
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]pyrido[3,4-d]pyrimidine?
The IUPAC name of 6-chloro-2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]pyrido[3,4-d]pyrimidine (CID 118617843) is 6-chloro-2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]pyrido[3,4-d]pyrimidine.
What is the SMILES notation for 6-chloro-2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]pyrido[3,4-d]pyrimidine?
The canonical SMILES for 6-chloro-2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]pyrido[3,4-d]pyrimidine is COc1ccccc1C1CCN(c2nc(C3CC3)nc3cnc(Cl)cc23)CC1.
What is the InChIKey of 6-chloro-2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]pyrido[3,4-d]pyrimidine?
The InChIKey is JCVJFVSLZXLTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O/c1-28-19-5-3-2-4-16(19)14-8-10-27(11-9-14)22-17-12-20(23)24-13-18(17)25-21(26-22)15-6-7-15/h2-5,12-15H,6-11H2,1H3.
What are the key properties of 6-chloro-2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]pyrido[3,4-d]pyrimidine?
6-chloro-2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]pyrido[3,4-d]pyrimidine has a molecular weight of 394.91 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 118617843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).