(5-chloro-1-benzofuran-2-yl)-[4-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methanone

C24H22ClN5O2 — CID 92610430

IUPAC(5-chloro-1-benzofuran-2-yl)-[4-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCNc1cc(C2CCN(C(=O)c3cc4cc(Cl)ccc4o3)CC2)nc(-c2cccnc2)n1
InChIInChI=1S/C24H22ClN5O2/c1-26-22-13-19(28-23(29-22)16-3-2-8-27-14-16)15-6-9-30(10-7-15)24(31)21-12-17-11-18(25)4-5-20(17)32-21/h2-5,8,11-15H,6-7,9-10H2,1H3,(H,26,28,29)
InChIKeyJTTOFCGFMQOMGK-UHFFFAOYSA-N
MW447.93 g/mol
LogP5.00
Rot. Bonds4

About (5-chloro-1-benzofuran-2-yl)-[4-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methanone

(5-chloro-1-benzofuran-2-yl)-[4-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methanone (PubChem CID 92610430) has the molecular formula C24H22ClN5O2 and a molecular weight of 447.93 g/mol. Its IUPAC name is (5-chloro-1-benzofuran-2-yl)-[4-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-1-benzofuran-2-yl)-[4-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methanone
PubChem CID92610430
Molecular FormulaC24H22ClN5O2
Molecular Weight447.93 g/mol
Exact Mass447.15
IUPAC Name(5-chloro-1-benzofuran-2-yl)-[4-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCNc1cc(C2CCN(C(=O)c3cc4cc(Cl)ccc4o3)CC2)nc(-c2cccnc2)n1
InChIInChI=1S/C24H22ClN5O2/c1-26-22-13-19(28-23(29-22)16-3-2-8-27-14-16)15-6-9-30(10-7-15)24(31)21-12-17-11-18(25)4-5-20(17)32-21/h2-5,8,11-15H,6-7,9-10H2,1H3,(H,26,28,29)
InChIKeyJTTOFCGFMQOMGK-UHFFFAOYSA-N
XLogP5.00
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

(5-chloro-1-benzofuran-2-yl)-[(3S)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methanone
CID 92610390
(4R)-4-[4-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 92579246
2,2-dimethyl-1-[(3R)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 92551701
1-[4-[(3S)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 92548954
[3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 110239982
[3-[6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 110239936
2-(2-fluorophenoxy)-1-[3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 110240019
2-(3-methoxyphenyl)-1-[(3S)-3-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 92610382
[4-[6-(dimethylamino)-2-pyrazin-2-ylpyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 92560275
(5-chloro-1-benzofuran-2-yl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 86853618
(5-chloro-1-benzofuran-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537516
6-[1-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-N-methyl-2-pyridin-3-ylpyrimidin-4-amine
CID 92604505

Frequently Asked Questions

What is the IUPAC name of (5-chloro-1-benzofuran-2-yl)-[4-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methanone?
The IUPAC name of (5-chloro-1-benzofuran-2-yl)-[4-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methanone (CID 92610430) is (5-chloro-1-benzofuran-2-yl)-[4-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-1-benzofuran-2-yl)-[4-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for (5-chloro-1-benzofuran-2-yl)-[4-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methanone is CNc1cc(C2CCN(C(=O)c3cc4cc(Cl)ccc4o3)CC2)nc(-c2cccnc2)n1.
What is the InChIKey of (5-chloro-1-benzofuran-2-yl)-[4-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methanone?
The InChIKey is JTTOFCGFMQOMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O2/c1-26-22-13-19(28-23(29-22)16-3-2-8-27-14-16)15-6-9-30(10-7-15)24(31)21-12-17-11-18(25)4-5-20(17)32-21/h2-5,8,11-15H,6-7,9-10H2,1H3,(H,26,28,29).
What are the key properties of (5-chloro-1-benzofuran-2-yl)-[4-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methanone?
(5-chloro-1-benzofuran-2-yl)-[4-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methanone has a molecular weight of 447.93 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1-benzofuran-2-yl)-[4-[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 92610430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).