4-N-[4-chloro-3-(2-methylpropoxy)phenyl]-2-N-[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidine-2,4-diamine

C26H32ClFN6O — CID 162732528

IUPAC4-N-[4-chloro-3-(2-methylpropoxy)phenyl]-2-N-[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidine-2,4-diamine
SMILESCc1cnc(Nc2cc(F)c(C3CCN(C)CC3)cn2)nc1Nc1ccc(Cl)c(OCC(C)C)c1
InChIInChI=1S/C26H32ClFN6O/c1-16(2)15-35-23-11-19(5-6-21(23)27)31-25-17(3)13-30-26(33-25)32-24-12-22(28)20(14-29-24)18-7-9-34(4)10-8-18/h5-6,11-14,16,18H,7-10,15H2,1-4H3,(H2,29,30,31,32,33)
InChIKeyNXKZDTSTPWMWMP-UHFFFAOYSA-N
MW499.03 g/mol
LogP6.30
Rot. Bonds8

About 4-N-[4-chloro-3-(2-methylpropoxy)phenyl]-2-N-[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidine-2,4-diamine

4-N-[4-chloro-3-(2-methylpropoxy)phenyl]-2-N-[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidine-2,4-diamine (PubChem CID 162732528) has the molecular formula C26H32ClFN6O and a molecular weight of 499.03 g/mol. Its IUPAC name is 4-N-[4-chloro-3-(2-methylpropoxy)phenyl]-2-N-[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-chloro-3-(2-methylpropoxy)phenyl]-2-N-[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidine-2,4-diamine
PubChem CID162732528
Molecular FormulaC26H32ClFN6O
Molecular Weight499.03 g/mol
Exact Mass498.23
IUPAC Name4-N-[4-chloro-3-(2-methylpropoxy)phenyl]-2-N-[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidine-2,4-diamine
SMILESCc1cnc(Nc2cc(F)c(C3CCN(C)CC3)cn2)nc1Nc1ccc(Cl)c(OCC(C)C)c1
InChIInChI=1S/C26H32ClFN6O/c1-16(2)15-35-23-11-19(5-6-21(23)27)31-25-17(3)13-30-26(33-25)32-24-12-22(28)20(14-29-24)18-7-9-34(4)10-8-18/h5-6,11-14,16,18H,7-10,15H2,1-4H3,(H2,29,30,31,32,33)
InChIKeyNXKZDTSTPWMWMP-UHFFFAOYSA-N
XLogP6.30
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.03
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[[2-[[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
CID 152669932
N-[2-chloro-5-[[2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
CID 150606854
4-N-(4-chloro-3,5-dimethoxyphenyl)-2-N-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine
CID 129046539
4-[(3-tert-butylsulfonyl-2,3-dihydro-1H-inden-5-yl)methyl]-N-[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidin-2-amine
CID 163414339
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
4-(8-chloro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine
CID 139410390
4-N-(1-tert-butylsulfonyl-2,3-dihydroindol-6-yl)-2-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyridine-2,4-diamine;N-[2-chloro-5-[[2-[3-fluoro-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide;N-[2-chloro-5-[[5-methyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
CID 164997906
4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(3-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 44816276
4-[3-fluoro-4-(2-methylpropoxy)phenyl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 69092156
5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-methoxy-2,2-dimethyl-3-methylidene-4-propan-2-yl-1,4-benzoxazin-6-yl)pyrimidin-2-amine
CID 163571856
6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-2,2,8-trimethyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 139410330
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

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-chloro-3-(2-methylpropoxy)phenyl]-2-N-[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidine-2,4-diamine?
The IUPAC name of 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) is 4-N-[4-chloro-3-(2-methylpropoxy)phenyl]-2-N-[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[4-chloro-3-(2-methylpropoxy)phenyl]-2-N-[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[4-chloro-3-(2-methylpropoxy)phenyl]-2-N-[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidine-2,4-diamine is Cc1cnc(Nc2cc(F)c(C3CCN(C)CC3)cn2)nc1Nc1ccc(Cl)c(OCC(C)C)c1.
What is the InChIKey of 4-N-[4-chloro-3-(2-methylpropoxy)phenyl]-2-N-[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidine-2,4-diamine?
The InChIKey is NXKZDTSTPWMWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFN6O/c1-16(2)15-35-23-11-19(5-6-21(23)27)31-25-17(3)13-30-26(33-25)32-24-12-22(28)20(14-29-24)18-7-9-34(4)10-8-18/h5-6,11-14,16,18H,7-10,15H2,1-4H3,(H2,29,30,31,32,33).
What are the key properties of 4-N-[4-chloro-3-(2-methylpropoxy)phenyl]-2-N-[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidine-2,4-diamine?
4-N-[4-chloro-3-(2-methylpropoxy)phenyl]-2-N-[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidine-2,4-diamine has a molecular weight of 499.03 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-chloro-3-(2-methylpropoxy)phenyl]-2-N-[4-fluoro-5-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 162732528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).