5-chloro-2-N-[2-cyclobutyloxy-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine

C26H36ClN5O2 — CID 162732589

IUPAC5-chloro-2-N-[2-cyclobutyloxy-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine
SMILESCN1CCC(c2ccc(Nc3ncc(Cl)c(NCC4CCOCC4)n3)c(OC3CCC3)c2)CC1
InChIInChI=1S/C26H36ClN5O2/c1-32-11-7-19(8-12-32)20-5-6-23(24(15-20)34-21-3-2-4-21)30-26-29-17-22(27)25(31-26)28-16-18-9-13-33-14-10-18/h5-6,15,17-19,21H,2-4,7-14,16H2,1H3,(H2,28,29,30,31)
InChIKeyXNGOMYJMDMVTOO-UHFFFAOYSA-N
MW486.06 g/mol
LogP5.45
Rot. Bonds8

About 5-chloro-2-N-[2-cyclobutyloxy-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine

5-chloro-2-N-[2-cyclobutyloxy-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 162732589) has the molecular formula C26H36ClN5O2 and a molecular weight of 486.06 g/mol. Its IUPAC name is 5-chloro-2-N-[2-cyclobutyloxy-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[2-cyclobutyloxy-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine
PubChem CID162732589
Molecular FormulaC26H36ClN5O2
Molecular Weight486.06 g/mol
Exact Mass485.26
IUPAC Name5-chloro-2-N-[2-cyclobutyloxy-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine
SMILESCN1CCC(c2ccc(Nc3ncc(Cl)c(NCC4CCOCC4)n3)c(OC3CCC3)c2)CC1
InChIInChI=1S/C26H36ClN5O2/c1-32-11-7-19(8-12-32)20-5-6-23(24(15-20)34-21-3-2-4-21)30-26-29-17-22(27)25(31-26)28-16-18-9-13-33-14-10-18/h5-6,15,17-19,21H,2-4,7-14,16H2,1H3,(H2,28,29,30,31)
InChIKeyXNGOMYJMDMVTOO-UHFFFAOYSA-N
XLogP5.45
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.06
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-2-N-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine
CID 162732596
2-[4-[[5-chloro-4-(cyclobutylmethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
CID 121248682
1-[4-[4-[[5-chloro-4-(oxan-4-ylmethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 162732578
5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidine
CID 170310045
4-N-(4-chloro-3,5-dimethoxyphenyl)-2-N-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine
CID 129046539
[2-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 142497297
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-chloro-2-N-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine
CID 162732542
5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1,3-dimethylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 118549905
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-cyclopentyloxyphenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
CID 58539173
5-chloro-2-N-[4-(1-methylpiperidin-4-yl)-3-propan-2-yloxyphenyl]-4-N-[(1R)-1-(oxan-4-yl)ethyl]pyrimidine-2,4-diamine
CID 162732548
2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide
CID 59737771

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-cyclobutyloxy-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[2-cyclobutyloxy-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine (CID 162732589) is 5-chloro-2-N-[2-cyclobutyloxy-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[2-cyclobutyloxy-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[2-cyclobutyloxy-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine is CN1CCC(c2ccc(Nc3ncc(Cl)c(NCC4CCOCC4)n3)c(OC3CCC3)c2)CC1.
What is the InChIKey of 5-chloro-2-N-[2-cyclobutyloxy-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is XNGOMYJMDMVTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN5O2/c1-32-11-7-19(8-12-32)20-5-6-23(24(15-20)34-21-3-2-4-21)30-26-29-17-22(27)25(31-26)28-16-18-9-13-33-14-10-18/h5-6,15,17-19,21H,2-4,7-14,16H2,1H3,(H2,28,29,30,31).
What are the key properties of 5-chloro-2-N-[2-cyclobutyloxy-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[2-cyclobutyloxy-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 486.06 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2-cyclobutyloxy-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 162732589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).