N-[[6-[4-[3-(aminomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methylpropan-2-amine

C29H37F3N10O — CID 71266724

IUPACN-[[6-[4-[3-(aminomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cc(OC2CCC(N3CC(CN)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C29H37F3N10O/c1-27(2,3)37-12-19-10-23(40-26(39-19)29(30,31)32)43-21-6-4-20(5-7-21)41-15-28(14-33,16-41)42-13-18(11-38-42)24-22-8-9-34-25(22)36-17-35-24/h8-11,13,17,20-21,37H,4-7,12,14-16,33H2,1-3H3,(H,34,35,36)
InChIKeyKYRUSVAANQAAJW-UHFFFAOYSA-N
MW598.68 g/mol
LogP3.88
Rot. Bonds8

About N-[[6-[4-[3-(aminomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methylpropan-2-amine

N-[[6-[4-[3-(aminomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methylpropan-2-amine (PubChem CID 71266724) has the molecular formula C29H37F3N10O and a molecular weight of 598.68 g/mol. Its IUPAC name is N-[[6-[4-[3-(aminomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[6-[4-[3-(aminomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methylpropan-2-amine
PubChem CID71266724
Molecular FormulaC29H37F3N10O
Molecular Weight598.68 g/mol
Exact Mass598.31
IUPAC NameN-[[6-[4-[3-(aminomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cc(OC2CCC(N3CC(CN)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C29H37F3N10O/c1-27(2,3)37-12-19-10-23(40-26(39-19)29(30,31)32)43-21-6-4-20(5-7-21)41-15-28(14-33,16-41)42-13-18(11-38-42)24-22-8-9-34-25(22)36-17-35-24/h8-11,13,17,20-21,37H,4-7,12,14-16,33H2,1-3H3,(H,34,35,36)
InChIKeyKYRUSVAANQAAJW-UHFFFAOYSA-N
XLogP3.88
TPSA135.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.68
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[[6-[4-[3-(aminomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methylpropan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[4-[3-(aminomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[6-[4-[3-(aminomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methylpropan-2-amine (CID 71266724) is N-[[6-[4-[3-(aminomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[6-[4-[3-(aminomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[6-[4-[3-(aminomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1cc(OC2CCC(N3CC(CN)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)nc(C(F)(F)F)n1.
What is the InChIKey of N-[[6-[4-[3-(aminomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is KYRUSVAANQAAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N10O/c1-27(2,3)37-12-19-10-23(40-26(39-19)29(30,31)32)43-21-6-4-20(5-7-21)41-15-28(14-33,16-41)42-13-18(11-38-42)24-22-8-9-34-25(22)36-17-35-24/h8-11,13,17,20-21,37H,4-7,12,14-16,33H2,1-3H3,(H,34,35,36).
What are the key properties of N-[[6-[4-[3-(aminomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methylpropan-2-amine?
N-[[6-[4-[3-(aminomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 598.68 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[4-[3-(aminomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]cyclohexyl]oxy-2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 71266724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).