[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone

C20H27ClN6O2 — CID 54596181

IUPAC[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCNc1nc(Nc2ccc(C(=O)N3CCN(C(C)C)CC3)cc2OC)ncc1Cl
InChIInChI=1S/C20H27ClN6O2/c1-13(2)26-7-9-27(10-8-26)19(28)14-5-6-16(17(11-14)29-4)24-20-23-12-15(21)18(22-3)25-20/h5-6,11-13H,7-10H2,1-4H3,(H2,22,23,24,25)
InChIKeyLJTHPDKKOYWBFZ-UHFFFAOYSA-N
MW418.93 g/mol
LogP3.09
Rot. Bonds6

About [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone

[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 54596181) has the molecular formula C20H27ClN6O2 and a molecular weight of 418.93 g/mol. Its IUPAC name is [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID54596181
Molecular FormulaC20H27ClN6O2
Molecular Weight418.93 g/mol
Exact Mass418.19
IUPAC Name[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCNc1nc(Nc2ccc(C(=O)N3CCN(C(C)C)CC3)cc2OC)ncc1Cl
InChIInChI=1S/C20H27ClN6O2/c1-13(2)26-7-9-27(10-8-26)19(28)14-5-6-16(17(11-14)29-4)24-20-23-12-15(21)18(22-3)25-20/h5-6,11-13H,7-10H2,1-4H3,(H2,22,23,24,25)
InChIKeyLJTHPDKKOYWBFZ-UHFFFAOYSA-N
XLogP3.09
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 58539126
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(1-hydroxypropan-2-yl)piperidin-1-yl]methanone
CID 89499622
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]methanone
CID 162486508
[4-[[3-(bromomethyl)cyclobutyl]methyl]piperazin-1-yl]-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone
CID 170334834
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone
CID 58539103
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3R)-3-methylmorpholin-4-yl]methanone
CID 58539139
[4-[[5-chloro-4-(2-methoxyethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 58539261
[4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
CID 167428507
[4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone
CID 58539295
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-cyclopentyloxyphenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
CID 58539173
[4-[[5-chloro-4-(1-propan-2-ylpyrazol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-hydroxyazetidin-1-yl)methanone
CID 168838743
[4-(3-bromopropyl)piperazin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 170335043

Frequently Asked Questions

What is the IUPAC name of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 54596181) is [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone is CNc1nc(Nc2ccc(C(=O)N3CCN(C(C)C)CC3)cc2OC)ncc1Cl.
What is the InChIKey of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is LJTHPDKKOYWBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN6O2/c1-13(2)26-7-9-27(10-8-26)19(28)14-5-6-16(17(11-14)29-4)24-20-23-12-15(21)18(22-3)25-20/h5-6,11-13H,7-10H2,1-4H3,(H2,22,23,24,25).
What are the key properties of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 418.93 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 54596181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).