(4-methylpiperazin-1-yl)-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1,3-dihydroisoindol-2-yl]methanone

C23H25N7O — CID 71233773

IUPAC(4-methylpiperazin-1-yl)-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1,3-dihydroisoindol-2-yl]methanone
SMILESCN1CCN(C(=O)N2Cc3ccc(Nc4nccc(-c5ccccn5)n4)cc3C2)CC1
InChIInChI=1S/C23H25N7O/c1-28-10-12-29(13-11-28)23(31)30-15-17-5-6-19(14-18(17)16-30)26-22-25-9-7-21(27-22)20-4-2-3-8-24-20/h2-9,14H,10-13,15-16H2,1H3,(H,25,26,27)
InChIKeyMJKIQSFDWZPKEV-UHFFFAOYSA-N
MW415.50 g/mol
LogP2.97
Rot. Bonds3

About (4-methylpiperazin-1-yl)-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1,3-dihydroisoindol-2-yl]methanone

(4-methylpiperazin-1-yl)-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 71233773) has the molecular formula C23H25N7O and a molecular weight of 415.50 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1,3-dihydroisoindol-2-yl]methanone
PubChem CID71233773
Molecular FormulaC23H25N7O
Molecular Weight415.50 g/mol
Exact Mass415.21
IUPAC Name(4-methylpiperazin-1-yl)-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1,3-dihydroisoindol-2-yl]methanone
SMILESCN1CCN(C(=O)N2Cc3ccc(Nc4nccc(-c5ccccn5)n4)cc3C2)CC1
InChIInChI=1S/C23H25N7O/c1-28-10-12-29(13-11-28)23(31)30-15-17-5-6-19(14-18(17)16-30)26-22-25-9-7-21(27-22)20-4-2-3-8-24-20/h2-9,14H,10-13,15-16H2,1H3,(H,25,26,27)
InChIKeyMJKIQSFDWZPKEV-UHFFFAOYSA-N
XLogP2.97
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
CID 71233665
[7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 71233748
[4-(2-methoxyethyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
CID 71233752
(4-methylpiperazin-1-yl)-[5-[[4-(4-methyl-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone
CID 71233837
(4-morpholin-4-ylpiperidin-1-yl)-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-2,3-dihydro-1H-indol-2-yl]methanone
CID 123690858
(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
CID 78043501
(4-methylpiperazin-1-yl)-[4-[[4-(1-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methanone
CID 91258060
2-chloro-N-[3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 11674510
[5-[[4-[4-(iodomethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 89395487
[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
CID 71233669
acetaldehyde;1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-phenylurea
CID 142946245
[5-[[4-[4-[(2R)-3-methoxybutan-2-yl]oxy-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 71235860

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1,3-dihydroisoindol-2-yl]methanone (CID 71233773) is (4-methylpiperazin-1-yl)-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1,3-dihydroisoindol-2-yl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1,3-dihydroisoindol-2-yl]methanone is CN1CCN(C(=O)N2Cc3ccc(Nc4nccc(-c5ccccn5)n4)cc3C2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is MJKIQSFDWZPKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O/c1-28-10-12-29(13-11-28)23(31)30-15-17-5-6-19(14-18(17)16-30)26-22-25-9-7-21(27-22)20-4-2-3-8-24-20/h2-9,14H,10-13,15-16H2,1H3,(H,25,26,27).
What are the key properties of (4-methylpiperazin-1-yl)-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1,3-dihydroisoindol-2-yl]methanone?
(4-methylpiperazin-1-yl)-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 415.50 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 71233773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).