(2-chloro-4-phenoxyphenyl)-[4-[[(2R,6S)-6-(hydroxymethyl)-1-methylpiperidin-2-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C27H28ClN5O3 — CID 134283445

IUPAC(2-chloro-4-phenoxyphenyl)-[4-[[(2R,6S)-6-(hydroxymethyl)-1-methylpiperidin-2-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCN1[C@H](CO)CCC[C@@H]1CNc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12
InChIInChI=1S/C27H28ClN5O3/c1-33-17(6-5-7-18(33)15-34)13-29-26-24-22(14-30-27(24)32-16-31-26)25(35)21-11-10-20(12-23(21)28)36-19-8-3-2-4-9-19/h2-4,8-12,14,16-18,34H,5-7,13,15H2,1H3,(H2,29,30,31,32)/t17-,18+/m1/s1
InChIKeyGBWYOPQZQJHQCS-MSOLQXFVSA-N
MW506.01 g/mol
LogP4.89
Rot. Bonds8

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

(2-chloro-4-phenoxyphenyl)-[4-[[(2R,6S)-6-(hydroxymethyl)-1-methylpiperidin-2-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 134283445) has the molecular formula C27H28ClN5O3 and a molecular weight of 506.01 g/mol. Its IUPAC name is (2-chloro-4-phenoxyphenyl)-[4-[[(2R,6S)-6-(hydroxymethyl)-1-methylpiperidin-2-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-phenoxyphenyl)-[4-[[(2R,6S)-6-(hydroxymethyl)-1-methylpiperidin-2-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID134283445
Molecular FormulaC27H28ClN5O3
Molecular Weight506.01 g/mol
Exact Mass505.19
IUPAC Name(2-chloro-4-phenoxyphenyl)-[4-[[(2R,6S)-6-(hydroxymethyl)-1-methylpiperidin-2-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCN1[C@H](CO)CCC[C@@H]1CNc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12
InChIInChI=1S/C27H28ClN5O3/c1-33-17(6-5-7-18(33)15-34)13-29-26-24-22(14-30-27(24)32-16-31-26)25(35)21-11-10-20(12-23(21)28)36-19-8-3-2-4-9-19/h2-4,8-12,14,16-18,34H,5-7,13,15H2,1H3,(H2,29,30,31,32)/t17-,18+/m1/s1
InChIKeyGBWYOPQZQJHQCS-MSOLQXFVSA-N
XLogP4.89
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.01
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-phenoxyphenyl)-[4-[[(2R,6S)-6-(hydroxymethyl)-1-methylpiperidin-2-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of (2-chloro-4-phenoxyphenyl)-[4-[[(2R,6S)-6-(hydroxymethyl)-1-methylpiperidin-2-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 134283445) is (2-chloro-4-phenoxyphenyl)-[4-[[(2R,6S)-6-(hydroxymethyl)-1-methylpiperidin-2-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for (2-chloro-4-phenoxyphenyl)-[4-[[(2R,6S)-6-(hydroxymethyl)-1-methylpiperidin-2-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for (2-chloro-4-phenoxyphenyl)-[4-[[(2R,6S)-6-(hydroxymethyl)-1-methylpiperidin-2-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is CN1[C@H](CO)CCC[C@@H]1CNc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12.
What is the InChIKey of (2-chloro-4-phenoxyphenyl)-[4-[[(2R,6S)-6-(hydroxymethyl)-1-methylpiperidin-2-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is GBWYOPQZQJHQCS-MSOLQXFVSA-N. The full InChI is InChI=1S/C27H28ClN5O3/c1-33-17(6-5-7-18(33)15-34)13-29-26-24-22(14-30-27(24)32-16-31-26)25(35)21-11-10-20(12-23(21)28)36-19-8-3-2-4-9-19/h2-4,8-12,14,16-18,34H,5-7,13,15H2,1H3,(H2,29,30,31,32)/t17-,18+/m1/s1.
What are the key properties of (2-chloro-4-phenoxyphenyl)-[4-[[(2R,6S)-6-(hydroxymethyl)-1-methylpiperidin-2-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
(2-chloro-4-phenoxyphenyl)-[4-[[(2R,6S)-6-(hydroxymethyl)-1-methylpiperidin-2-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 506.01 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-phenoxyphenyl)-[4-[[(2R,6S)-6-(hydroxymethyl)-1-methylpiperidin-2-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 134283445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).