(1S,2S,4R)-7-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-N-cyclopropyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide

C21H31N5O2 — CID 169420554

IUPAC(1S,2S,4R)-7-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-N-cyclopropyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC[C@]1(C(=O)NC2CC2)C[C@H]2CC[C@@H]1N2C(=O)c1cc(CC(C)C)nc(N)n1
InChIInChI=1S/C21H31N5O2/c1-4-21(19(28)23-13-5-6-13)11-15-7-8-17(21)26(15)18(27)16-10-14(9-12(2)3)24-20(22)25-16/h10,12-13,15,17H,4-9,11H2,1-3H3,(H,23,28)(H2,22,24,25)/t15-,17+,21+/m1/s1
InChIKeyPMLZOLQEIRZFNI-KUDFPVQQSA-N
MW385.51 g/mol
LogP2.31
Rot. Bonds6

About (1S,2S,4R)-7-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-N-cyclopropyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide

(1S,2S,4R)-7-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-N-cyclopropyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 169420554) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is (1S,2S,4R)-7-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-N-cyclopropyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,4R)-7-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-N-cyclopropyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID169420554
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name(1S,2S,4R)-7-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-N-cyclopropyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC[C@]1(C(=O)NC2CC2)C[C@H]2CC[C@@H]1N2C(=O)c1cc(CC(C)C)nc(N)n1
InChIInChI=1S/C21H31N5O2/c1-4-21(19(28)23-13-5-6-13)11-15-7-8-17(21)26(15)18(27)16-10-14(9-12(2)3)24-20(22)25-16/h10,12-13,15,17H,4-9,11H2,1-3H3,(H,23,28)(H2,22,24,25)/t15-,17+,21+/m1/s1
InChIKeyPMLZOLQEIRZFNI-KUDFPVQQSA-N
XLogP2.31
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-7-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-N-cyclopropyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2S,4R)-7-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-N-cyclopropyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 169420554) is (1S,2S,4R)-7-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-N-cyclopropyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,4R)-7-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-N-cyclopropyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,4R)-7-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-N-cyclopropyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide is CC[C@]1(C(=O)NC2CC2)C[C@H]2CC[C@@H]1N2C(=O)c1cc(CC(C)C)nc(N)n1.
What is the InChIKey of (1S,2S,4R)-7-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-N-cyclopropyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is PMLZOLQEIRZFNI-KUDFPVQQSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-4-21(19(28)23-13-5-6-13)11-15-7-8-17(21)26(15)18(27)16-10-14(9-12(2)3)24-20(22)25-16/h10,12-13,15,17H,4-9,11H2,1-3H3,(H,23,28)(H2,22,24,25)/t15-,17+,21+/m1/s1.
What are the key properties of (1S,2S,4R)-7-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-N-cyclopropyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,4R)-7-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-N-cyclopropyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-7-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-N-cyclopropyl-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 169420554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).