5-chloro-2-N-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine

C24H35ClN6O2 — CID 162732596

IUPAC5-chloro-2-N-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine
SMILESCC(C)Oc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(NCC2CCOCC2)n1
InChIInChI=1S/C24H35ClN6O2/c1-17(2)33-22-14-19(31-10-8-30(3)9-11-31)4-5-21(22)28-24-27-16-20(25)23(29-24)26-15-18-6-12-32-13-7-18/h4-5,14,16-18H,6-13,15H2,1-3H3,(H2,26,27,28,29)
InChIKeyLBGJULQKEBCUMP-UHFFFAOYSA-N
MW475.04 g/mol
LogP4.25
Rot. Bonds8

About 5-chloro-2-N-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine

5-chloro-2-N-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 162732596) has the molecular formula C24H35ClN6O2 and a molecular weight of 475.04 g/mol. Its IUPAC name is 5-chloro-2-N-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine
PubChem CID162732596
Molecular FormulaC24H35ClN6O2
Molecular Weight475.04 g/mol
Exact Mass474.25
IUPAC Name5-chloro-2-N-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine
SMILESCC(C)Oc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(NCC2CCOCC2)n1
InChIInChI=1S/C24H35ClN6O2/c1-17(2)33-22-14-19(31-10-8-30(3)9-11-31)4-5-21(22)28-24-27-16-20(25)23(29-24)26-15-18-6-12-32-13-7-18/h4-5,14,16-18H,6-13,15H2,1-3H3,(H2,26,27,28,29)
InChIKeyLBGJULQKEBCUMP-UHFFFAOYSA-N
XLogP4.25
TPSA74.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.04
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[4-[[5-chloro-4-(oxan-4-ylmethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 162732578
5-chloro-2-N-[2-cyclobutyloxy-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine
CID 162732589
5-chloro-2-N-[4-(4-iodopiperazin-1-yl)-2-methoxyphenyl]-4-N-[(1R)-1-(oxan-4-yl)ethyl]pyrimidine-2,4-diamine
CID 166976294
2-[[5-chloro-2-[4-(4-morpholin-4-ylpiperidin-1-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 11541879
5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[(1R)-1-(4-methylphenyl)ethyl]pyrimidine-2,4-diamine
CID 170241848
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-methylpyrimidine-2,4-diamine
CID 170156097
5-chloro-4-N-(2-ethylsulfinyl-4-fluorophenyl)-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 164608735
1-[4-[[5-chloro-4-[2-(cyclopropylmethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-4-carboxamide
CID 59737625
trans-(1R,2R)-2-[[5-chloro-2-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide
CID 170680703
5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine
CID 129120281
2-N-(5-amino-4-chloro-2-methoxyphenyl)-5-chloro-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 141427231
2-[[5-chloro-2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide
CID 58235627

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine (CID 162732596) is 5-chloro-2-N-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine is CC(C)Oc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(NCC2CCOCC2)n1.
What is the InChIKey of 5-chloro-2-N-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is LBGJULQKEBCUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35ClN6O2/c1-17(2)33-22-14-19(31-10-8-30(3)9-11-31)4-5-21(22)28-24-27-16-20(25)23(29-24)26-15-18-6-12-32-13-7-18/h4-5,14,16-18H,6-13,15H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 5-chloro-2-N-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 475.04 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 162732596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).