(6-chloro-3-pyridinyl)-[4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone

C21H21ClN6O2 — CID 134796085

IUPAC(6-chloro-3-pyridinyl)-[4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCOc1ccccc1Nc1ccnc(N2CCN(C(=O)c3ccc(Cl)nc3)CC2)n1
InChIInChI=1S/C21H21ClN6O2/c1-30-17-5-3-2-4-16(17)25-19-8-9-23-21(26-19)28-12-10-27(11-13-28)20(29)15-6-7-18(22)24-14-15/h2-9,14H,10-13H2,1H3,(H,23,25,26)
InChIKeyCNZMAFOKYNQHGP-UHFFFAOYSA-N
MW424.89 g/mol
LogP3.24
Rot. Bonds5

About (6-chloro-3-pyridinyl)-[4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone

(6-chloro-3-pyridinyl)-[4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 134796085) has the molecular formula C21H21ClN6O2 and a molecular weight of 424.89 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)-[4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)-[4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID134796085
Molecular FormulaC21H21ClN6O2
Molecular Weight424.89 g/mol
Exact Mass424.14
IUPAC Name(6-chloro-3-pyridinyl)-[4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCOc1ccccc1Nc1ccnc(N2CCN(C(=O)c3ccc(Cl)nc3)CC2)n1
InChIInChI=1S/C21H21ClN6O2/c1-30-17-5-3-2-4-16(17)25-19-8-9-23-21(26-19)28-12-10-27(11-13-28)20(29)15-6-7-18(22)24-14-15/h2-9,14H,10-13H2,1H3,(H,23,25,26)
InChIKeyCNZMAFOKYNQHGP-UHFFFAOYSA-N
XLogP3.24
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-3-pyridinyl)-[4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (6-chloro-3-pyridinyl)-[4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 134796085) is (6-chloro-3-pyridinyl)-[4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (6-chloro-3-pyridinyl)-[4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (6-chloro-3-pyridinyl)-[4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone is COc1ccccc1Nc1ccnc(N2CCN(C(=O)c3ccc(Cl)nc3)CC2)n1.
What is the InChIKey of (6-chloro-3-pyridinyl)-[4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is CNZMAFOKYNQHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O2/c1-30-17-5-3-2-4-16(17)25-19-8-9-23-21(26-19)28-12-10-27(11-13-28)20(29)15-6-7-18(22)24-14-15/h2-9,14H,10-13H2,1H3,(H,23,25,26).
What are the key properties of (6-chloro-3-pyridinyl)-[4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone?
(6-chloro-3-pyridinyl)-[4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 424.89 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)-[4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 134796085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).