5-methyl-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

C25H35N7O — CID 44612739

IUPAC5-methyl-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C)CC4)cc3OC(C)C)ncc2C)n[nH]1
InChIInChI=1S/C25H35N7O/c1-15(2)33-22-13-20(19-7-9-32(6)10-8-19)16(3)11-21(22)27-25-26-14-17(4)24(29-25)28-23-12-18(5)30-31-23/h11-15,19H,7-10H2,1-6H3,(H3,26,27,28,29,30,31)
InChIKeyLHUWBIBCTZTIJU-UHFFFAOYSA-N
MW449.60 g/mol
LogP5.21
Rot. Bonds7

About 5-methyl-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

5-methyl-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 44612739) has the molecular formula C25H35N7O and a molecular weight of 449.60 g/mol. Its IUPAC name is 5-methyl-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-methyl-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
PubChem CID44612739
Molecular FormulaC25H35N7O
Molecular Weight449.60 g/mol
Exact Mass449.29
IUPAC Name5-methyl-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C)CC4)cc3OC(C)C)ncc2C)n[nH]1
InChIInChI=1S/C25H35N7O/c1-15(2)33-22-13-20(19-7-9-32(6)10-8-19)16(3)11-21(22)27-25-26-14-17(4)24(29-25)28-23-12-18(5)30-31-23/h11-15,19H,7-10H2,1-6H3,(H3,26,27,28,29,30,31)
InChIKeyLHUWBIBCTZTIJU-UHFFFAOYSA-N
XLogP5.21
TPSA90.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-methyl-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 44612739) is 5-methyl-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-methyl-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-methyl-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C)CC4)cc3OC(C)C)ncc2C)n[nH]1.
What is the InChIKey of 5-methyl-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The InChIKey is LHUWBIBCTZTIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O/c1-15(2)33-22-13-20(19-7-9-32(6)10-8-19)16(3)11-21(22)27-25-26-14-17(4)24(29-25)28-23-12-18(5)30-31-23/h11-15,19H,7-10H2,1-6H3,(H3,26,27,28,29,30,31).
What are the key properties of 5-methyl-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
5-methyl-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 449.60 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 44612739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).