N-[[4-(5-cyclohexyloxy-4-methylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(2-fluoropropoxy)pyrimidin-2-amine

C23H30FN7O2 — CID 175903043

IUPACN-[[4-(5-cyclohexyloxy-4-methylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(2-fluoropropoxy)pyrimidin-2-amine
SMILESCc1nc(-c2cnn(C)c2CNc2nccc(OCC(C)F)n2)ncc1OC1CCCCC1
InChIInChI=1S/C23H30FN7O2/c1-15(24)14-32-21-9-10-25-23(30-21)27-12-19-18(11-28-31(19)3)22-26-13-20(16(2)29-22)33-17-7-5-4-6-8-17/h9-11,13,15,17H,4-8,12,14H2,1-3H3,(H,25,27,30)
InChIKeyAQGMSIPNLYHLDZ-UHFFFAOYSA-N
MW455.54 g/mol
LogP4.04
Rot. Bonds9

About N-[[4-(5-cyclohexyloxy-4-methylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(2-fluoropropoxy)pyrimidin-2-amine

N-[[4-(5-cyclohexyloxy-4-methylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(2-fluoropropoxy)pyrimidin-2-amine (PubChem CID 175903043) has the molecular formula C23H30FN7O2 and a molecular weight of 455.54 g/mol. Its IUPAC name is N-[[4-(5-cyclohexyloxy-4-methylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(2-fluoropropoxy)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[4-(5-cyclohexyloxy-4-methylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(2-fluoropropoxy)pyrimidin-2-amine
PubChem CID175903043
Molecular FormulaC23H30FN7O2
Molecular Weight455.54 g/mol
Exact Mass455.24
IUPAC NameN-[[4-(5-cyclohexyloxy-4-methylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(2-fluoropropoxy)pyrimidin-2-amine
SMILESCc1nc(-c2cnn(C)c2CNc2nccc(OCC(C)F)n2)ncc1OC1CCCCC1
InChIInChI=1S/C23H30FN7O2/c1-15(24)14-32-21-9-10-25-23(30-21)27-12-19-18(11-28-31(19)3)22-26-13-20(16(2)29-22)33-17-7-5-4-6-8-17/h9-11,13,15,17H,4-8,12,14H2,1-3H3,(H,25,27,30)
InChIKeyAQGMSIPNLYHLDZ-UHFFFAOYSA-N
XLogP4.04
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-cyclohexyloxy-4-methylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(2-fluoropropoxy)pyrimidin-2-amine?
The IUPAC name of N-[[4-(5-cyclohexyloxy-4-methylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(2-fluoropropoxy)pyrimidin-2-amine (CID 175903043) is N-[[4-(5-cyclohexyloxy-4-methylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(2-fluoropropoxy)pyrimidin-2-amine.
What is the SMILES notation for N-[[4-(5-cyclohexyloxy-4-methylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(2-fluoropropoxy)pyrimidin-2-amine?
The canonical SMILES for N-[[4-(5-cyclohexyloxy-4-methylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(2-fluoropropoxy)pyrimidin-2-amine is Cc1nc(-c2cnn(C)c2CNc2nccc(OCC(C)F)n2)ncc1OC1CCCCC1.
What is the InChIKey of N-[[4-(5-cyclohexyloxy-4-methylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(2-fluoropropoxy)pyrimidin-2-amine?
The InChIKey is AQGMSIPNLYHLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN7O2/c1-15(24)14-32-21-9-10-25-23(30-21)27-12-19-18(11-28-31(19)3)22-26-13-20(16(2)29-22)33-17-7-5-4-6-8-17/h9-11,13,15,17H,4-8,12,14H2,1-3H3,(H,25,27,30).
What are the key properties of N-[[4-(5-cyclohexyloxy-4-methylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(2-fluoropropoxy)pyrimidin-2-amine?
N-[[4-(5-cyclohexyloxy-4-methylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(2-fluoropropoxy)pyrimidin-2-amine has a molecular weight of 455.54 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-cyclohexyloxy-4-methylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(2-fluoropropoxy)pyrimidin-2-amine is sourced from PubChem (CID 175903043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).