N-[(5R)-8-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]cyclononanecarboxamide

C27H34N6O2 — CID 142456886

IUPACN-[(5R)-8-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]cyclononanecarboxamide
SMILESO=C(N[C@@H]1CCCOc2cc(-c3ccnc(Nc4cn[nH]c4)n3)ccc21)C1CCCCCCCC1
InChIInChI=1S/C27H34N6O2/c34-26(19-8-5-3-1-2-4-6-9-19)32-24-10-7-15-35-25-16-20(11-12-22(24)25)23-13-14-28-27(33-23)31-21-17-29-30-18-21/h11-14,16-19,24H,1-10,15H2,(H,29,30)(H,32,34)(H,28,31,33)/t24-/m1/s1
InChIKeyUKQLQYKCNMDGKA-XMMPIXPASA-N
MW474.61 g/mol
LogP5.69
Rot. Bonds5

About N-[(5R)-8-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]cyclononanecarboxamide

N-[(5R)-8-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]cyclononanecarboxamide (PubChem CID 142456886) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is N-[(5R)-8-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]cyclononanecarboxamide.

Molecular Properties

Compound NameN-[(5R)-8-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]cyclononanecarboxamide
PubChem CID142456886
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC NameN-[(5R)-8-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]cyclononanecarboxamide
SMILESO=C(N[C@@H]1CCCOc2cc(-c3ccnc(Nc4cn[nH]c4)n3)ccc21)C1CCCCCCCC1
InChIInChI=1S/C27H34N6O2/c34-26(19-8-5-3-1-2-4-6-9-19)32-24-10-7-15-35-25-16-20(11-12-22(24)25)23-13-14-28-27(33-23)31-21-17-29-30-18-21/h11-14,16-19,24H,1-10,15H2,(H,29,30)(H,32,34)(H,28,31,33)/t24-/m1/s1
InChIKeyUKQLQYKCNMDGKA-XMMPIXPASA-N
XLogP5.69
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)cyclohexanecarboxamide
CID 110471677
N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclohexanecarboxamide
CID 159909500
4-[4-(aminomethyl)-3-methylphenyl]-N-(1H-pyrazol-4-yl)pyrimidin-2-amine
CID 135294650
(2S,4S)-N-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methylpiperidine-4-carboxamide
CID 120641361
N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 166199345
(3R)-1-(cyclopropanecarbonyl)-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperidine-3-carboxamide
CID 97259669
5-tert-butyl-N-[2-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide
CID 137358060
6-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidine-3-carboxamide
CID 71880749
N-[2-(cyclopropanecarbonylamino)cyclohexyl]-2-(3-methoxyanilino)pyrimidine-4-carboxamide
CID 24963847
N-[7-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-tert-butyl-1,3-thiazole-5-carboxamide
CID 167685380
N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]cyclohexanecarboxamide
CID 90906951
5-[2-(3-methoxyanilino)pyrimidin-4-yl]-N,N-dimethyl-2-[(3S)-oxolan-3-yl]oxybenzamide
CID 59681536

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-8-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]cyclononanecarboxamide?
The IUPAC name of N-[(5R)-8-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]cyclononanecarboxamide (CID 142456886) is N-[(5R)-8-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]cyclononanecarboxamide.
What is the SMILES notation for N-[(5R)-8-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]cyclononanecarboxamide?
The canonical SMILES for N-[(5R)-8-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]cyclononanecarboxamide is O=C(N[C@@H]1CCCOc2cc(-c3ccnc(Nc4cn[nH]c4)n3)ccc21)C1CCCCCCCC1.
What is the InChIKey of N-[(5R)-8-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]cyclononanecarboxamide?
The InChIKey is UKQLQYKCNMDGKA-XMMPIXPASA-N. The full InChI is InChI=1S/C27H34N6O2/c34-26(19-8-5-3-1-2-4-6-9-19)32-24-10-7-15-35-25-16-20(11-12-22(24)25)23-13-14-28-27(33-23)31-21-17-29-30-18-21/h11-14,16-19,24H,1-10,15H2,(H,29,30)(H,32,34)(H,28,31,33)/t24-/m1/s1.
What are the key properties of N-[(5R)-8-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]cyclononanecarboxamide?
N-[(5R)-8-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]cyclononanecarboxamide has a molecular weight of 474.61 g/mol, XLogP of 5.69, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-8-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]cyclononanecarboxamide is sourced from PubChem (CID 142456886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).