(2-chloro-4-phenoxyphenyl)-[4-[[(3S)-oxolan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C23H19ClN4O3 — CID 134282833

IUPAC(2-chloro-4-phenoxyphenyl)-[4-[[(3S)-oxolan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESO=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@H]3CCOC3)c12
InChIInChI=1S/C23H19ClN4O3/c24-19-10-16(31-15-4-2-1-3-5-15)6-7-17(19)21(29)18-11-25-22-20(18)23(27-13-26-22)28-14-8-9-30-12-14/h1-7,10-11,13-14H,8-9,12H2,(H2,25,26,27,28)/t14-/m0/s1
InChIKeyHKKKMGGISDHTIF-AWEZNQCLSA-N
MW434.88 g/mol
LogP4.84
Rot. Bonds6

About (2-chloro-4-phenoxyphenyl)-[4-[[(3S)-oxolan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

(2-chloro-4-phenoxyphenyl)-[4-[[(3S)-oxolan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 134282833) has the molecular formula C23H19ClN4O3 and a molecular weight of 434.88 g/mol. Its IUPAC name is (2-chloro-4-phenoxyphenyl)-[4-[[(3S)-oxolan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-phenoxyphenyl)-[4-[[(3S)-oxolan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID134282833
Molecular FormulaC23H19ClN4O3
Molecular Weight434.88 g/mol
Exact Mass434.11
IUPAC Name(2-chloro-4-phenoxyphenyl)-[4-[[(3S)-oxolan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESO=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@H]3CCOC3)c12
InChIInChI=1S/C23H19ClN4O3/c24-19-10-16(31-15-4-2-1-3-5-15)6-7-17(19)21(29)18-11-25-22-20(18)23(27-13-26-22)28-14-8-9-30-12-14/h1-7,10-11,13-14H,8-9,12H2,(H2,25,26,27,28)/t14-/m0/s1
InChIKeyHKKKMGGISDHTIF-AWEZNQCLSA-N
XLogP4.84
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-phenoxyphenyl)-[4-[[(3S)-oxolan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of (2-chloro-4-phenoxyphenyl)-[4-[[(3S)-oxolan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 134282833) is (2-chloro-4-phenoxyphenyl)-[4-[[(3S)-oxolan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for (2-chloro-4-phenoxyphenyl)-[4-[[(3S)-oxolan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for (2-chloro-4-phenoxyphenyl)-[4-[[(3S)-oxolan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@H]3CCOC3)c12.
What is the InChIKey of (2-chloro-4-phenoxyphenyl)-[4-[[(3S)-oxolan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is HKKKMGGISDHTIF-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H19ClN4O3/c24-19-10-16(31-15-4-2-1-3-5-15)6-7-17(19)21(29)18-11-25-22-20(18)23(27-13-26-22)28-14-8-9-30-12-14/h1-7,10-11,13-14H,8-9,12H2,(H2,25,26,27,28)/t14-/m0/s1.
What are the key properties of (2-chloro-4-phenoxyphenyl)-[4-[[(3S)-oxolan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
(2-chloro-4-phenoxyphenyl)-[4-[[(3S)-oxolan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 434.88 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-phenoxyphenyl)-[4-[[(3S)-oxolan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 134282833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).