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

C24H22ClN5O3 — CID 134282897

IUPAC(2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESO=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@H]3CN[C@H](CO)C3)c12
InChIInChI=1S/C24H22ClN5O3/c25-20-9-17(33-16-4-2-1-3-5-16)6-7-18(20)22(32)19-11-27-23-21(19)24(29-13-28-23)30-14-8-15(12-31)26-10-14/h1-7,9,11,13-15,26,31H,8,10,12H2,(H2,27,28,29,30)/t14-,15+/m1/s1
InChIKeySKFXBKJUWJINQL-CABCVRRESA-N
MW463.93 g/mol
LogP3.77
Rot. Bonds7

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

(2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 134282897) has the molecular formula C24H22ClN5O3 and a molecular weight of 463.93 g/mol. Its IUPAC name is (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID134282897
Molecular FormulaC24H22ClN5O3
Molecular Weight463.93 g/mol
Exact Mass463.14
IUPAC Name(2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESO=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@H]3CN[C@H](CO)C3)c12
InChIInChI=1S/C24H22ClN5O3/c25-20-9-17(33-16-4-2-1-3-5-16)6-7-18(20)22(32)19-11-27-23-21(19)24(29-13-28-23)30-14-8-15(12-31)26-10-14/h1-7,9,11,13-15,26,31H,8,10,12H2,(H2,27,28,29,30)/t14-,15+/m1/s1
InChIKeySKFXBKJUWJINQL-CABCVRRESA-N
XLogP3.77
TPSA112.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.93
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 134282897) is (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@H]3CN[C@H](CO)C3)c12.
What is the InChIKey of (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is SKFXBKJUWJINQL-CABCVRRESA-N. The full InChI is InChI=1S/C24H22ClN5O3/c25-20-9-17(33-16-4-2-1-3-5-16)6-7-18(20)22(32)19-11-27-23-21(19)24(29-13-28-23)30-14-8-15(12-31)26-10-14/h1-7,9,11,13-15,26,31H,8,10,12H2,(H2,27,28,29,30)/t14-,15+/m1/s1.
What are the key properties of (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
(2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 463.93 g/mol, XLogP of 3.77, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 134282897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).