5-chloro-2-N-[2-cyclopropyloxy-4-(3-fluoro-1-methylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine

C27H35ClFN7O — CID 144966516

IUPAC5-chloro-2-N-[2-cyclopropyloxy-4-(3-fluoro-1-methylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3C(C)C)n2)c(OC2CC2)cc1C1CCN(C)CC1F
InChIInChI=1S/C27H35ClFN7O/c1-15(2)25-23(14-36(5)34-25)31-26-20(28)12-30-27(33-26)32-22-10-16(3)19(11-24(22)37-17-6-7-17)18-8-9-35(4)13-21(18)29/h10-12,14-15,17-18,21H,6-9,13H2,1-5H3,(H2,30,31,32,33)
InChIKeyNRYGNNULEVLJOW-UHFFFAOYSA-N
MW528.08 g/mol
LogP6.08
Rot. Bonds8

About 5-chloro-2-N-[2-cyclopropyloxy-4-(3-fluoro-1-methylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine

5-chloro-2-N-[2-cyclopropyloxy-4-(3-fluoro-1-methylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 144966516) has the molecular formula C27H35ClFN7O and a molecular weight of 528.08 g/mol. Its IUPAC name is 5-chloro-2-N-[2-cyclopropyloxy-4-(3-fluoro-1-methylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[2-cyclopropyloxy-4-(3-fluoro-1-methylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine
PubChem CID144966516
Molecular FormulaC27H35ClFN7O
Molecular Weight528.08 g/mol
Exact Mass527.26
IUPAC Name5-chloro-2-N-[2-cyclopropyloxy-4-(3-fluoro-1-methylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3C(C)C)n2)c(OC2CC2)cc1C1CCN(C)CC1F
InChIInChI=1S/C27H35ClFN7O/c1-15(2)25-23(14-36(5)34-25)31-26-20(28)12-30-27(33-26)32-22-10-16(3)19(11-24(22)37-17-6-7-17)18-8-9-35(4)13-21(18)29/h10-12,14-15,17-18,21H,6-9,13H2,1-5H3,(H2,30,31,32,33)
InChIKeyNRYGNNULEVLJOW-UHFFFAOYSA-N
XLogP6.08
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.08
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-chloro-2-N-[2-cyclopropyloxy-4-(3-fluoro-1-methylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

5-Chloro-N~2~-{5-Methyl-4-(1-Methylpiperidin-4-Yl)-2-[(Propan-2-Yl)oxy]phenyl}-N~4~-{1-Methyl-3-[(Propan-2-Yl)sulfonyl]-1h-Pyrazol-4-Yl}pyrimidine-2,4-Diamine
CID 118988436
2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-5-methyl-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 118549519
5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 122185893
8-(cyclopropylmethoxy)-N-(2-methoxy-4-(1-methyl-1H-pyrazol-4-yl)phenyl)pyrido[3,4-d]pyrimidin-2-amine
CID 73386776
8-N-(cyclopropylmethyl)-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
CID 73386880
8-cyclopropyl-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidin-2-amine
CID 73386970
2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 90000601
8-N,8-N-diethyl-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
CID 90000723
2-[4-[2-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]piperazin-1-yl]ethanol
CID 117955744
5-chloro-2-N-[2-cyclopropyloxy-4-[4-(diethylamino)cyclohexyl]-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 118549502
5-chloro-2-N-[2-cyclopropyloxy-4-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 118549503
5-chloro-2-N-[4-[4-(cyclopropylamino)cyclohexyl]-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 118549504

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-cyclopropyloxy-4-(3-fluoro-1-methylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[2-cyclopropyloxy-4-(3-fluoro-1-methylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 144966516) is 5-chloro-2-N-[2-cyclopropyloxy-4-(3-fluoro-1-methylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[2-cyclopropyloxy-4-(3-fluoro-1-methylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[2-cyclopropyloxy-4-(3-fluoro-1-methylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine is Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3C(C)C)n2)c(OC2CC2)cc1C1CCN(C)CC1F.
What is the InChIKey of 5-chloro-2-N-[2-cyclopropyloxy-4-(3-fluoro-1-methylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is NRYGNNULEVLJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClFN7O/c1-15(2)25-23(14-36(5)34-25)31-26-20(28)12-30-27(33-26)32-22-10-16(3)19(11-24(22)37-17-6-7-17)18-8-9-35(4)13-21(18)29/h10-12,14-15,17-18,21H,6-9,13H2,1-5H3,(H2,30,31,32,33).
What are the key properties of 5-chloro-2-N-[2-cyclopropyloxy-4-(3-fluoro-1-methylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine?
5-chloro-2-N-[2-cyclopropyloxy-4-(3-fluoro-1-methylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 528.08 g/mol, XLogP of 6.08, 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-[2-cyclopropyloxy-4-(3-fluoro-1-methylpiperidin-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 144966516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).