3-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)bicyclo[1.1.1]pentane-1-carboxamide

C20H26F3N5O2 — CID 178006786

IUPAC3-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)bicyclo[1.1.1]pentane-1-carboxamide
SMILESCC1(Nc2nc(NC34CC(C(=O)NC5CCOCC5)(C3)C4)ncc2C(F)(F)F)CC1
InChIInChI=1S/C20H26F3N5O2/c1-17(4-5-17)27-14-13(20(21,22)23)8-24-16(26-14)28-19-9-18(10-19,11-19)15(29)25-12-2-6-30-7-3-12/h8,12H,2-7,9-11H2,1H3,(H,25,29)(H2,24,26,27,28)
InChIKeyPJIGWSMNQAPNTB-UHFFFAOYSA-N
MW425.46 g/mol
LogP3.09
Rot. Bonds6

About 3-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)bicyclo[1.1.1]pentane-1-carboxamide

3-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 178006786) has the molecular formula C20H26F3N5O2 and a molecular weight of 425.46 g/mol. Its IUPAC name is 3-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

Compound Name3-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)bicyclo[1.1.1]pentane-1-carboxamide
PubChem CID178006786
Molecular FormulaC20H26F3N5O2
Molecular Weight425.46 g/mol
Exact Mass425.20
IUPAC Name3-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)bicyclo[1.1.1]pentane-1-carboxamide
SMILESCC1(Nc2nc(NC34CC(C(=O)NC5CCOCC5)(C3)C4)ncc2C(F)(F)F)CC1
InChIInChI=1S/C20H26F3N5O2/c1-17(4-5-17)27-14-13(20(21,22)23)8-24-16(26-14)28-19-9-18(10-19,11-19)15(29)25-12-2-6-30-7-3-12/h8,12H,2-7,9-11H2,1H3,(H,25,29)(H2,24,26,27,28)
InChIKeyPJIGWSMNQAPNTB-UHFFFAOYSA-N
XLogP3.09
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)bicyclo[1.1.1]pentane-1-carboxamide?
The IUPAC name of 3-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)bicyclo[1.1.1]pentane-1-carboxamide (CID 178006786) is 3-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)bicyclo[1.1.1]pentane-1-carboxamide.
What is the SMILES notation for 3-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)bicyclo[1.1.1]pentane-1-carboxamide?
The canonical SMILES for 3-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)bicyclo[1.1.1]pentane-1-carboxamide is CC1(Nc2nc(NC34CC(C(=O)NC5CCOCC5)(C3)C4)ncc2C(F)(F)F)CC1.
What is the InChIKey of 3-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)bicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is PJIGWSMNQAPNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5O2/c1-17(4-5-17)27-14-13(20(21,22)23)8-24-16(26-14)28-19-9-18(10-19,11-19)15(29)25-12-2-6-30-7-3-12/h8,12H,2-7,9-11H2,1H3,(H,25,29)(H2,24,26,27,28).
What are the key properties of 3-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)bicyclo[1.1.1]pentane-1-carboxamide?
3-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 425.46 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 178006786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).