(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanol

C25H25ClN4O4 — CID 170391682

IUPAC(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanol
SMILESOCC1CCC(Nc2ncnc3[nH]cc(C(O)c4ccc(Oc5ccccc5)cc4Cl)c23)CO1
InChIInChI=1S/C25H25ClN4O4/c26-21-10-17(34-16-4-2-1-3-5-16)8-9-19(21)23(32)20-11-27-24-22(20)25(29-14-28-24)30-15-6-7-18(12-31)33-13-15/h1-5,8-11,14-15,18,23,31-32H,6-7,12-13H2,(H2,27,28,29,30)
InChIKeyUNIXZACRRPPBNA-UHFFFAOYSA-N
MW480.95 g/mol
LogP4.44
Rot. Bonds7

About (2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanol

(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanol (PubChem CID 170391682) has the molecular formula C25H25ClN4O4 and a molecular weight of 480.95 g/mol. Its IUPAC name is (2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanol.

Molecular Properties

Compound Name(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanol
PubChem CID170391682
Molecular FormulaC25H25ClN4O4
Molecular Weight480.95 g/mol
Exact Mass480.16
IUPAC Name(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanol
SMILESOCC1CCC(Nc2ncnc3[nH]cc(C(O)c4ccc(Oc5ccccc5)cc4Cl)c23)CO1
InChIInChI=1S/C25H25ClN4O4/c26-21-10-17(34-16-4-2-1-3-5-16)8-9-19(21)23(32)20-11-27-24-22(20)25(29-14-28-24)30-15-6-7-18(12-31)33-13-15/h1-5,8-11,14-15,18,23,31-32H,6-7,12-13H2,(H2,27,28,29,30)
InChIKeyUNIXZACRRPPBNA-UHFFFAOYSA-N
XLogP4.44
TPSA112.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6R)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283326
(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(2-methylsulfonylethoxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 164580630
3-(2-chloro-4-phenoxybenzoyl)-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 164830377
(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(methylsulfonylmethoxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 164580600
[2-chloro-4-[[2-(fluoromethyl)-1-benzofuran-7-yl]oxy]phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 164580654
(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283140
N-benzyl-4-chloro-3-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]benzamide
CID 134283319
(2-chloro-4-phenoxyphenyl)-[4-[[4-(2-hydroxyethoxy)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 170391464
bis[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 175783854
[2-chloro-4-[(6-methyl-1-benzofuran-7-yl)oxy]phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 164580521
[5-ethoxy-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-methyl-4-phenoxyphenyl)methanone
CID 164830543
5-[(2-chloro-4-phenoxyphenyl)methyl]-N-piperidin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 167227304

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanol?
The IUPAC name of (2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanol (CID 170391682) is (2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanol.
What is the SMILES notation for (2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanol?
The canonical SMILES for (2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanol is OCC1CCC(Nc2ncnc3[nH]cc(C(O)c4ccc(Oc5ccccc5)cc4Cl)c23)CO1.
What is the InChIKey of (2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanol?
The InChIKey is UNIXZACRRPPBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O4/c26-21-10-17(34-16-4-2-1-3-5-16)8-9-19(21)23(32)20-11-27-24-22(20)25(29-14-28-24)30-15-6-7-18(12-31)33-13-15/h1-5,8-11,14-15,18,23,31-32H,6-7,12-13H2,(H2,27,28,29,30).
What are the key properties of (2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanol?
(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanol has a molecular weight of 480.95 g/mol, XLogP of 4.44, 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-[[6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanol is sourced from PubChem (CID 170391682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).