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

C26H26ClN5O3 — CID 134283363

IUPAC(2-chloro-4-phenoxyphenyl)-[4-[[(3S,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCN1C[C@H](CNc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)C[C@H]1CO
InChIInChI=1S/C26H26ClN5O3/c1-32-13-16(9-17(32)14-33)11-28-25-23-21(12-29-26(23)31-15-30-25)24(34)20-8-7-19(10-22(20)27)35-18-5-3-2-4-6-18/h2-8,10,12,15-17,33H,9,11,13-14H2,1H3,(H2,28,29,30,31)/t16-,17-/m0/s1
InChIKeyMYRCEXPVQXKJQJ-IRXDYDNUSA-N
MW491.98 g/mol
LogP4.36
Rot. Bonds8

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

(2-chloro-4-phenoxyphenyl)-[4-[[(3S,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 134283363) has the molecular formula C26H26ClN5O3 and a molecular weight of 491.98 g/mol. Its IUPAC name is (2-chloro-4-phenoxyphenyl)-[4-[[(3S,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-phenoxyphenyl)-[4-[[(3S,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID134283363
Molecular FormulaC26H26ClN5O3
Molecular Weight491.98 g/mol
Exact Mass491.17
IUPAC Name(2-chloro-4-phenoxyphenyl)-[4-[[(3S,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCN1C[C@H](CNc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)C[C@H]1CO
InChIInChI=1S/C26H26ClN5O3/c1-32-13-16(9-17(32)14-33)11-28-25-23-21(12-29-26(23)31-15-30-25)24(34)20-8-7-19(10-22(20)27)35-18-5-3-2-4-6-18/h2-8,10,12,15-17,33H,9,11,13-14H2,1H3,(H2,28,29,30,31)/t16-,17-/m0/s1
InChIKeyMYRCEXPVQXKJQJ-IRXDYDNUSA-N
XLogP4.36
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-phenoxyphenyl)-[4-[[(3S,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of (2-chloro-4-phenoxyphenyl)-[4-[[(3S,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 134283363) is (2-chloro-4-phenoxyphenyl)-[4-[[(3S,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for (2-chloro-4-phenoxyphenyl)-[4-[[(3S,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for (2-chloro-4-phenoxyphenyl)-[4-[[(3S,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is CN1C[C@H](CNc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)C[C@H]1CO.
What is the InChIKey of (2-chloro-4-phenoxyphenyl)-[4-[[(3S,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is MYRCEXPVQXKJQJ-IRXDYDNUSA-N. The full InChI is InChI=1S/C26H26ClN5O3/c1-32-13-16(9-17(32)14-33)11-28-25-23-21(12-29-26(23)31-15-30-25)24(34)20-8-7-19(10-22(20)27)35-18-5-3-2-4-6-18/h2-8,10,12,15-17,33H,9,11,13-14H2,1H3,(H2,28,29,30,31)/t16-,17-/m0/s1.
What are the key properties of (2-chloro-4-phenoxyphenyl)-[4-[[(3S,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
(2-chloro-4-phenoxyphenyl)-[4-[[(3S,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 491.98 g/mol, XLogP of 4.36, 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-[[(3S,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 134283363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).