N-[6-amino-5-(methylamino)-2-(oxan-4-ylmethoxy)pyrimidin-4-yl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]formamide

C31H37F3N6O3 — CID 88958868

IUPACN-[6-amino-5-(methylamino)-2-(oxan-4-ylmethoxy)pyrimidin-4-yl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]formamide
SMILESCNc1c(N)nc(OCC2CCOCC2)nc1N(C=O)Cc1ccc(-c2ccc(CN3CCCC3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C31H37F3N6O3/c1-36-27-28(35)37-30(43-19-22-10-14-42-15-11-22)38-29(27)40(20-41)18-23-6-9-25(26(16-23)31(32,33)34)24-7-4-21(5-8-24)17-39-12-2-3-13-39/h4-9,16,20,22,36H,2-3,10-15,17-19H2,1H3,(H2,35,37,38)
InChIKeyIXZPGRBIOWVEBJ-UHFFFAOYSA-N
MW598.67 g/mol
LogP5.35
Rot. Bonds11

About N-[6-amino-5-(methylamino)-2-(oxan-4-ylmethoxy)pyrimidin-4-yl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]formamide

N-[6-amino-5-(methylamino)-2-(oxan-4-ylmethoxy)pyrimidin-4-yl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]formamide (PubChem CID 88958868) has the molecular formula C31H37F3N6O3 and a molecular weight of 598.67 g/mol. Its IUPAC name is N-[6-amino-5-(methylamino)-2-(oxan-4-ylmethoxy)pyrimidin-4-yl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]formamide.

Molecular Properties

Compound NameN-[6-amino-5-(methylamino)-2-(oxan-4-ylmethoxy)pyrimidin-4-yl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]formamide
PubChem CID88958868
Molecular FormulaC31H37F3N6O3
Molecular Weight598.67 g/mol
Exact Mass598.29
IUPAC NameN-[6-amino-5-(methylamino)-2-(oxan-4-ylmethoxy)pyrimidin-4-yl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]formamide
SMILESCNc1c(N)nc(OCC2CCOCC2)nc1N(C=O)Cc1ccc(-c2ccc(CN3CCCC3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C31H37F3N6O3/c1-36-27-28(35)37-30(43-19-22-10-14-42-15-11-22)38-29(27)40(20-41)18-23-6-9-25(26(16-23)31(32,33)34)24-7-4-21(5-8-24)17-39-12-2-3-13-39/h4-9,16,20,22,36H,2-3,10-15,17-19H2,1H3,(H2,35,37,38)
InChIKeyIXZPGRBIOWVEBJ-UHFFFAOYSA-N
XLogP5.35
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.67
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-amino-5-(methylamino)-2-(oxan-4-ylmethoxy)pyrimidin-4-yl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]formamide?
The IUPAC name of N-[6-amino-5-(methylamino)-2-(oxan-4-ylmethoxy)pyrimidin-4-yl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]formamide (CID 88958868) is N-[6-amino-5-(methylamino)-2-(oxan-4-ylmethoxy)pyrimidin-4-yl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]formamide.
What is the SMILES notation for N-[6-amino-5-(methylamino)-2-(oxan-4-ylmethoxy)pyrimidin-4-yl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]formamide?
The canonical SMILES for N-[6-amino-5-(methylamino)-2-(oxan-4-ylmethoxy)pyrimidin-4-yl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]formamide is CNc1c(N)nc(OCC2CCOCC2)nc1N(C=O)Cc1ccc(-c2ccc(CN3CCCC3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of N-[6-amino-5-(methylamino)-2-(oxan-4-ylmethoxy)pyrimidin-4-yl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]formamide?
The InChIKey is IXZPGRBIOWVEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N6O3/c1-36-27-28(35)37-30(43-19-22-10-14-42-15-11-22)38-29(27)40(20-41)18-23-6-9-25(26(16-23)31(32,33)34)24-7-4-21(5-8-24)17-39-12-2-3-13-39/h4-9,16,20,22,36H,2-3,10-15,17-19H2,1H3,(H2,35,37,38).
What are the key properties of N-[6-amino-5-(methylamino)-2-(oxan-4-ylmethoxy)pyrimidin-4-yl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]formamide?
N-[6-amino-5-(methylamino)-2-(oxan-4-ylmethoxy)pyrimidin-4-yl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]formamide has a molecular weight of 598.67 g/mol, XLogP of 5.35, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-5-(methylamino)-2-(oxan-4-ylmethoxy)pyrimidin-4-yl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]formamide is sourced from PubChem (CID 88958868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).