[4-[[(3R,6S)-6-[(1S)-1-aminoethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone

C26H26ClN5O3 — CID 134283137

IUPAC[4-[[(3R,6S)-6-[(1S)-1-aminoethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone
SMILESC[C@H](N)[C@@H]1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CO1
InChIInChI=1S/C26H26ClN5O3/c1-15(28)22-10-7-16(13-34-22)32-26-23-20(12-29-25(23)30-14-31-26)24(33)19-9-8-18(11-21(19)27)35-17-5-3-2-4-6-17/h2-6,8-9,11-12,14-16,22H,7,10,13,28H2,1H3,(H2,29,30,31,32)/t15-,16+,22-/m0/s1
InChIKeyOTOXIBCZGWQXEO-DMPWYTOCSA-N
MW491.98 g/mol
LogP4.94
Rot. Bonds7

About [4-[[(3R,6S)-6-[(1S)-1-aminoethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone

[4-[[(3R,6S)-6-[(1S)-1-aminoethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone (PubChem CID 134283137) has the molecular formula C26H26ClN5O3 and a molecular weight of 491.98 g/mol. Its IUPAC name is [4-[[(3R,6S)-6-[(1S)-1-aminoethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[[(3R,6S)-6-[(1S)-1-aminoethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone
PubChem CID134283137
Molecular FormulaC26H26ClN5O3
Molecular Weight491.98 g/mol
Exact Mass491.17
IUPAC Name[4-[[(3R,6S)-6-[(1S)-1-aminoethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone
SMILESC[C@H](N)[C@@H]1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CO1
InChIInChI=1S/C26H26ClN5O3/c1-15(28)22-10-7-16(13-34-22)32-26-23-20(12-29-25(23)30-14-31-26)24(33)19-9-8-18(11-21(19)27)35-17-5-3-2-4-6-17/h2-6,8-9,11-12,14-16,22H,7,10,13,28H2,1H3,(H2,29,30,31,32)/t15-,16+,22-/m0/s1
InChIKeyOTOXIBCZGWQXEO-DMPWYTOCSA-N
XLogP4.94
TPSA115.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [4-[[(3R,6S)-6-[(1S)-1-aminoethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(3R,6S)-6-[(1S)-1-aminoethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone?
The IUPAC name of [4-[[(3R,6S)-6-[(1S)-1-aminoethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone (CID 134283137) is [4-[[(3R,6S)-6-[(1S)-1-aminoethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone.
What is the SMILES notation for [4-[[(3R,6S)-6-[(1S)-1-aminoethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone?
The canonical SMILES for [4-[[(3R,6S)-6-[(1S)-1-aminoethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone is C[C@H](N)[C@@H]1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CO1.
What is the InChIKey of [4-[[(3R,6S)-6-[(1S)-1-aminoethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone?
The InChIKey is OTOXIBCZGWQXEO-DMPWYTOCSA-N. The full InChI is InChI=1S/C26H26ClN5O3/c1-15(28)22-10-7-16(13-34-22)32-26-23-20(12-29-25(23)30-14-31-26)24(33)19-9-8-18(11-21(19)27)35-17-5-3-2-4-6-17/h2-6,8-9,11-12,14-16,22H,7,10,13,28H2,1H3,(H2,29,30,31,32)/t15-,16+,22-/m0/s1.
What are the key properties of [4-[[(3R,6S)-6-[(1S)-1-aminoethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone?
[4-[[(3R,6S)-6-[(1S)-1-aminoethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone has a molecular weight of 491.98 g/mol, XLogP of 4.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3R,6S)-6-[(1S)-1-aminoethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone is sourced from PubChem (CID 134283137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).