(1S,2R,4R,5S)-N-[[4-[2-(dimethylamino)-5-pyridin-2-ylpyrimidin-4-yl]phenyl]methyl]tricyclo[3.2.1.02,4]octane-3-carboxamide

C27H29N5O — CID 124819895

IUPAC(1S,2R,4R,5S)-N-[[4-[2-(dimethylamino)-5-pyridin-2-ylpyrimidin-4-yl]phenyl]methyl]tricyclo[3.2.1.02,4]octane-3-carboxamide
SMILESCN(C)c1ncc(-c2ccccn2)c(-c2ccc(CNC(=O)C3[C@@H]4[C@H]5CC[C@@H](C5)[C@@H]34)cc2)n1
InChIInChI=1S/C27H29N5O/c1-32(2)27-30-15-20(21-5-3-4-12-28-21)25(31-27)17-8-6-16(7-9-17)14-29-26(33)24-22-18-10-11-19(13-18)23(22)24/h3-9,12,15,18-19,22-24H,10-11,13-14H2,1-2H3,(H,29,33)/t18-,19-,22+,23+/m0/s1
InChIKeyVQWHTSXFIJMXPF-BZRIBIQUSA-N
MW439.56 g/mol
LogP4.18
Rot. Bonds6

About (1S,2R,4R,5S)-N-[[4-[2-(dimethylamino)-5-pyridin-2-ylpyrimidin-4-yl]phenyl]methyl]tricyclo[3.2.1.02,4]octane-3-carboxamide

(1S,2R,4R,5S)-N-[[4-[2-(dimethylamino)-5-pyridin-2-ylpyrimidin-4-yl]phenyl]methyl]tricyclo[3.2.1.02,4]octane-3-carboxamide (PubChem CID 124819895) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is (1S,2R,4R,5S)-N-[[4-[2-(dimethylamino)-5-pyridin-2-ylpyrimidin-4-yl]phenyl]methyl]tricyclo[3.2.1.02,4]octane-3-carboxamide.

Molecular Properties

Compound Name(1S,2R,4R,5S)-N-[[4-[2-(dimethylamino)-5-pyridin-2-ylpyrimidin-4-yl]phenyl]methyl]tricyclo[3.2.1.02,4]octane-3-carboxamide
PubChem CID124819895
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name(1S,2R,4R,5S)-N-[[4-[2-(dimethylamino)-5-pyridin-2-ylpyrimidin-4-yl]phenyl]methyl]tricyclo[3.2.1.02,4]octane-3-carboxamide
SMILESCN(C)c1ncc(-c2ccccn2)c(-c2ccc(CNC(=O)C3[C@@H]4[C@H]5CC[C@@H](C5)[C@@H]34)cc2)n1
InChIInChI=1S/C27H29N5O/c1-32(2)27-30-15-20(21-5-3-4-12-28-21)25(31-27)17-8-6-16(7-9-17)14-29-26(33)24-22-18-10-11-19(13-18)23(22)24/h3-9,12,15,18-19,22-24H,10-11,13-14H2,1-2H3,(H,29,33)/t18-,19-,22+,23+/m0/s1
InChIKeyVQWHTSXFIJMXPF-BZRIBIQUSA-N
XLogP4.18
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2R,4R,5S)-N-[[4-[2-(dimethylamino)-5-pyridin-2-ylpyrimidin-4-yl]phenyl]methyl]tricyclo[3.2.1.02,4]octane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5S)-N-[[4-[2-(dimethylamino)-5-pyridin-2-ylpyrimidin-4-yl]phenyl]methyl]tricyclo[3.2.1.02,4]octane-3-carboxamide?
The IUPAC name of (1S,2R,4R,5S)-N-[[4-[2-(dimethylamino)-5-pyridin-2-ylpyrimidin-4-yl]phenyl]methyl]tricyclo[3.2.1.02,4]octane-3-carboxamide (CID 124819895) is (1S,2R,4R,5S)-N-[[4-[2-(dimethylamino)-5-pyridin-2-ylpyrimidin-4-yl]phenyl]methyl]tricyclo[3.2.1.02,4]octane-3-carboxamide.
What is the SMILES notation for (1S,2R,4R,5S)-N-[[4-[2-(dimethylamino)-5-pyridin-2-ylpyrimidin-4-yl]phenyl]methyl]tricyclo[3.2.1.02,4]octane-3-carboxamide?
The canonical SMILES for (1S,2R,4R,5S)-N-[[4-[2-(dimethylamino)-5-pyridin-2-ylpyrimidin-4-yl]phenyl]methyl]tricyclo[3.2.1.02,4]octane-3-carboxamide is CN(C)c1ncc(-c2ccccn2)c(-c2ccc(CNC(=O)C3[C@@H]4[C@H]5CC[C@@H](C5)[C@@H]34)cc2)n1.
What is the InChIKey of (1S,2R,4R,5S)-N-[[4-[2-(dimethylamino)-5-pyridin-2-ylpyrimidin-4-yl]phenyl]methyl]tricyclo[3.2.1.02,4]octane-3-carboxamide?
The InChIKey is VQWHTSXFIJMXPF-BZRIBIQUSA-N. The full InChI is InChI=1S/C27H29N5O/c1-32(2)27-30-15-20(21-5-3-4-12-28-21)25(31-27)17-8-6-16(7-9-17)14-29-26(33)24-22-18-10-11-19(13-18)23(22)24/h3-9,12,15,18-19,22-24H,10-11,13-14H2,1-2H3,(H,29,33)/t18-,19-,22+,23+/m0/s1.
What are the key properties of (1S,2R,4R,5S)-N-[[4-[2-(dimethylamino)-5-pyridin-2-ylpyrimidin-4-yl]phenyl]methyl]tricyclo[3.2.1.02,4]octane-3-carboxamide?
(1S,2R,4R,5S)-N-[[4-[2-(dimethylamino)-5-pyridin-2-ylpyrimidin-4-yl]phenyl]methyl]tricyclo[3.2.1.02,4]octane-3-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5S)-N-[[4-[2-(dimethylamino)-5-pyridin-2-ylpyrimidin-4-yl]phenyl]methyl]tricyclo[3.2.1.02,4]octane-3-carboxamide is sourced from PubChem (CID 124819895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).