2-[4-[[5-chloro-4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone

C22H29ClN6O2 — CID 135260517

IUPAC2-[4-[[5-chloro-4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cc2ccc(Nc3ncc(Cl)c(NCC4CCCO4)n3)cc2)CC1
InChIInChI=1S/C22H29ClN6O2/c1-28-8-10-29(11-9-28)20(30)13-16-4-6-17(7-5-16)26-22-25-15-19(23)21(27-22)24-14-18-3-2-12-31-18/h4-7,15,18H,2-3,8-14H2,1H3,(H2,24,25,26,27)
InChIKeyLWKSHMDRDONYTJ-UHFFFAOYSA-N
MW444.97 g/mol
LogP2.78
Rot. Bonds7

About 2-[4-[[5-chloro-4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone

2-[4-[[5-chloro-4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 135260517) has the molecular formula C22H29ClN6O2 and a molecular weight of 444.97 g/mol. Its IUPAC name is 2-[4-[[5-chloro-4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[[5-chloro-4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID135260517
Molecular FormulaC22H29ClN6O2
Molecular Weight444.97 g/mol
Exact Mass444.20
IUPAC Name2-[4-[[5-chloro-4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cc2ccc(Nc3ncc(Cl)c(NCC4CCCO4)n3)cc2)CC1
InChIInChI=1S/C22H29ClN6O2/c1-28-8-10-29(11-9-28)20(30)13-16-4-6-17(7-5-16)26-22-25-15-19(23)21(27-22)24-14-18-3-2-12-31-18/h4-7,15,18H,2-3,8-14H2,1H3,(H2,24,25,26,27)
InChIKeyLWKSHMDRDONYTJ-UHFFFAOYSA-N
XLogP2.78
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.97
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[5-chloro-4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

[5-[[5-chloro-4-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]methanol
CID 162732612
5-chloro-2-N-[4-(oxan-4-ylmethoxy)phenyl]-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 162732560
5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine
CID 162732569
5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 59354508
2-[4-[(3-chloro-4-methylphenyl)methylamino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 126803535
(4-methylpiperazin-1-yl)-[5-(oxolan-2-ylmethylamino)pyrazin-2-yl]methanone
CID 109276926
2-(4-methoxyphenyl)-1-[4-[2-[(2S)-oxolan-2-yl]ethyl]piperazin-1-yl]ethanone
CID 99858408
5-chloro-4-N-[(4-fluorophenyl)methyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 162732602
5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944669
1-[2-[4-(1,3-oxazol-5-yl)anilino]-4-[[(2S)-oxolan-2-yl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 59333732
6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 68740126
cis-(1R,2S)-2-[[5-fluoro-2-[4-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 59381852

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-chloro-4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-[[5-chloro-4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone (CID 135260517) is 2-[4-[[5-chloro-4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[[5-chloro-4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-[[5-chloro-4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)Cc2ccc(Nc3ncc(Cl)c(NCC4CCCO4)n3)cc2)CC1.
What is the InChIKey of 2-[4-[[5-chloro-4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is LWKSHMDRDONYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6O2/c1-28-8-10-29(11-9-28)20(30)13-16-4-6-17(7-5-16)26-22-25-15-19(23)21(27-22)24-14-18-3-2-12-31-18/h4-7,15,18H,2-3,8-14H2,1H3,(H2,24,25,26,27).
What are the key properties of 2-[4-[[5-chloro-4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[4-[[5-chloro-4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 444.97 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-chloro-4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 135260517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).