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

C28H30ClN5O3 — CID 134282988

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

(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-[(1S)-1-(dimethylamino)ethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 134282988) has the molecular formula C28H30ClN5O3 and a molecular weight of 520.03 g/mol. Its IUPAC name is (2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-[(1S)-1-(dimethylamino)ethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: (2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-[(1S)-1-(dimethylamino)ethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• PubChem CID: 134282988
• Molecular Formula: C28H30ClN5O3
• Molecular Weight: 520.03 g/mol
• Exact Mass: 519.20
• IUPAC Name: (2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-[(1S)-1-(dimethylamino)ethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• SMILES: C[C@@H]([C@@H]1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CO1)N(C)C
• InChI: InChI=1S/C28H30ClN5O3/c1-17(34(2)3)24-12-9-18(15-36-24)33-28-25-22(14-30-27(25)31-16-32-28)26(35)21-11-10-20(13-23(21)29)37-19-7-5-4-6-8-19/h4-8,10-11,13-14,16-18,24H,9,12,15H2,1-3H3,(H2,30,31,32,33)/t17-,18+,24-/m0/s1
• InChIKey: BFDMSGYIRJBETL-RHGYRFJNSA-N
• XLogP: 5.54
• TPSA: 92.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.03
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-[(1S)-1-(dimethylamino)ethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The IUPAC name of (2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-[(1S)-1-(dimethylamino)ethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 134282988) is (2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-[(1S)-1-(dimethylamino)ethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

What is the SMILES notation for (2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-[(1S)-1-(dimethylamino)ethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The canonical SMILES for (2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-[(1S)-1-(dimethylamino)ethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is C[C@@H]([C@@H]1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CO1)N(C)C.

What is the InChIKey of (2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-[(1S)-1-(dimethylamino)ethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The InChIKey is BFDMSGYIRJBETL-RHGYRFJNSA-N. The full InChI is InChI=1S/C28H30ClN5O3/c1-17(34(2)3)24-12-9-18(15-36-24)33-28-25-22(14-30-27(25)31-16-32-28)26(35)21-11-10-20(13-23(21)29)37-19-7-5-4-6-8-19/h4-8,10-11,13-14,16-18,24H,9,12,15H2,1-3H3,(H2,30,31,32,33)/t17-,18+,24-/m0/s1.

What are the key properties of (2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-[(1S)-1-(dimethylamino)ethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-[(1S)-1-(dimethylamino)ethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 520.03 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-[(1S)-1-(dimethylamino)ethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 134282988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).