N-[3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]oxane-4-carboxamide

C25H29N5O5 — CID 134283305

IUPACN-[3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]oxane-4-carboxamide
SMILESO=C(c1cccc(NC(=O)C2CCOCC2)c1)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12
InChIInChI=1S/C25H29N5O5/c31-12-19-5-4-18(13-35-19)29-24-21-20(11-26-23(21)27-14-28-24)22(32)16-2-1-3-17(10-16)30-25(33)15-6-8-34-9-7-15/h1-3,10-11,14-15,18-19,31H,4-9,12-13H2,(H,30,33)(H2,26,27,28,29)/t18-,19+/m1/s1
InChIKeyJLZQLOZWGSZMRM-MOPGFXCFSA-N
MW479.54 g/mol
LogP2.51
Rot. Bonds7

About N-[3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]oxane-4-carboxamide

N-[3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]oxane-4-carboxamide (PubChem CID 134283305) has the molecular formula C25H29N5O5 and a molecular weight of 479.54 g/mol. Its IUPAC name is N-[3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]oxane-4-carboxamide
PubChem CID134283305
Molecular FormulaC25H29N5O5
Molecular Weight479.54 g/mol
Exact Mass479.22
IUPAC NameN-[3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]oxane-4-carboxamide
SMILESO=C(c1cccc(NC(=O)C2CCOCC2)c1)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12
InChIInChI=1S/C25H29N5O5/c31-12-19-5-4-18(13-35-19)29-24-21-20(11-26-23(21)27-14-28-24)22(32)16-2-1-3-17(10-16)30-25(33)15-6-8-34-9-7-15/h1-3,10-11,14-15,18-19,31H,4-9,12-13H2,(H,30,33)(H2,26,27,28,29)/t18-,19+/m1/s1
InChIKeyJLZQLOZWGSZMRM-MOPGFXCFSA-N
XLogP2.51
TPSA138.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]oxane-4-carboxamide with MolForge

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Related Compounds

4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-phenylbenzamide
CID 134283153
3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-(1-methylpyrazol-4-yl)benzamide
CID 134282955
4-[4-[[(3S,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-pyridin-3-ylbenzamide
CID 134283583
acetic acid;bis([4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone);methyl acetate
CID 161047385
N-benzyl-4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]benzamide
CID 134283319
3-chloro-4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide
CID 134283025
[2-chloro-4-[[2-(fluoromethyl)-1-benzofuran-7-yl]oxy]phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 164580654
1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(3,4-dimethylphenyl)urea
CID 67219500
[4-(3-aminoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone
CID 53258567
N-[3-(diethylcarbamoyl)phenyl]oxane-4-carboxamide
CID 31973447
[4-[[(3R,7S)-7-[(1R)-1-hydroxyethyl]oxepan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-phenoxyphenyl)methanone
CID 134296346
(2-fluoro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 164830363

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]oxane-4-carboxamide?
The IUPAC name of N-[3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]oxane-4-carboxamide (CID 134283305) is N-[3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]oxane-4-carboxamide.
What is the SMILES notation for N-[3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]oxane-4-carboxamide?
The canonical SMILES for N-[3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]oxane-4-carboxamide is O=C(c1cccc(NC(=O)C2CCOCC2)c1)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12.
What is the InChIKey of N-[3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]oxane-4-carboxamide?
The InChIKey is JLZQLOZWGSZMRM-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H29N5O5/c31-12-19-5-4-18(13-35-19)29-24-21-20(11-26-23(21)27-14-28-24)22(32)16-2-1-3-17(10-16)30-25(33)15-6-8-34-9-7-15/h1-3,10-11,14-15,18-19,31H,4-9,12-13H2,(H,30,33)(H2,26,27,28,29)/t18-,19+/m1/s1.
What are the key properties of N-[3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]oxane-4-carboxamide?
N-[3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]oxane-4-carboxamide has a molecular weight of 479.54 g/mol, XLogP of 2.51, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]oxane-4-carboxamide is sourced from PubChem (CID 134283305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).