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

C26H38ClN5O2 — CID 162732548

IUPAC5-chloro-2-N-[4-(1-methylpiperidin-4-yl)-3-propan-2-yloxyphenyl]-4-N-[(1R)-1-(oxan-4-yl)ethyl]pyrimidine-2,4-diamine
SMILESCC(C)Oc1cc(Nc2ncc(Cl)c(N[C@H](C)C3CCOCC3)n2)ccc1C1CCN(C)CC1
InChIInChI=1S/C26H38ClN5O2/c1-17(2)34-24-15-21(5-6-22(24)20-7-11-32(4)12-8-20)30-26-28-16-23(27)25(31-26)29-18(3)19-9-13-33-14-10-19/h5-6,15-20H,7-14H2,1-4H3,(H2,28,29,30,31)/t18-/m1/s1
InChIKeyRMMFNJBZKHUVIJ-GOSISDBHSA-N
MW488.08 g/mol
LogP5.70
Rot. Bonds8

About 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

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 (PubChem CID 162732548) has the molecular formula C26H38ClN5O2 and a molecular weight of 488.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-chloro-2-N-[4-(1-methylpiperidin-4-yl)-3-propan-2-yloxyphenyl]-4-N-[(1R)-1-(oxan-4-yl)ethyl]pyrimidine-2,4-diamine
PubChem CID162732548
Molecular FormulaC26H38ClN5O2
Molecular Weight488.08 g/mol
Exact Mass487.27
IUPAC Name5-chloro-2-N-[4-(1-methylpiperidin-4-yl)-3-propan-2-yloxyphenyl]-4-N-[(1R)-1-(oxan-4-yl)ethyl]pyrimidine-2,4-diamine
SMILESCC(C)Oc1cc(Nc2ncc(Cl)c(N[C@H](C)C3CCOCC3)n2)ccc1C1CCN(C)CC1
InChIInChI=1S/C26H38ClN5O2/c1-17(2)34-24-15-21(5-6-22(24)20-7-11-32(4)12-8-20)30-26-28-16-23(27)25(31-26)29-18(3)19-9-13-33-14-10-19/h5-6,15-20H,7-14H2,1-4H3,(H2,28,29,30,31)/t18-/m1/s1
InChIKeyRMMFNJBZKHUVIJ-GOSISDBHSA-N
XLogP5.70
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.08
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
5-chloro-2-N-methyl-4-N-[1-(oxan-4-yl)ethyl]pyrimidine-2,4-diamine
CID 114115361
[2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 59764379
5-chloro-2-N-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine
CID 162732596
N-[4-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 162732636
5-chloro-4-N-(2-cyclobutylsulfonylphenyl)-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine
CID 25159617
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-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-propan-2-yloxyphenyl]pyrimidine-2,4-diamine
CID 175205729
[2-[[5-chloro-2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone
CID 59764375
4-N-[4-chloro-3-(2-methylpropoxy)phenyl]-2-N-[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidine-2,4-diamine
CID 162732528
4-(1-methylpiperidin-4-yl)-3-propan-2-yloxyaniline
CID 175810528
N-[3-[[5-chloro-2-[4-(1-methylpyrazol-4-yl)-3-propan-2-yloxyanilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfinamide
CID 162732624

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Oc1cc(Nc2ncc(Cl)c(N[C@H](C)C3CCOCC3)n2)ccc1C1CCN(C)CC1.
What is the InChIKey of 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?
The InChIKey is RMMFNJBZKHUVIJ-GOSISDBHSA-N. The full InChI is InChI=1S/C26H38ClN5O2/c1-17(2)34-24-15-21(5-6-22(24)20-7-11-32(4)12-8-20)30-26-28-16-23(27)25(31-26)29-18(3)19-9-13-33-14-10-19/h5-6,15-20H,7-14H2,1-4H3,(H2,28,29,30,31)/t18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 488.08 g/mol, XLogP of 5.70, 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-[4-(1-methylpiperidin-4-yl)-3-propan-2-yloxyphenyl]-4-N-[(1R)-1-(oxan-4-yl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 162732548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).