1-[4-[3-[2-[4-amino-5-(4-chloro-3-hydroxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C26H27ClN6O2 — CID 163376370

IUPAC1-[4-[3-[2-[4-amino-5-(4-chloro-3-hydroxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(N2CC(C#Cc3c(-c4ccc(Cl)c(O)c4)c4c(N)ncnc4n3C)C2)CC1
InChIInChI=1S/C26H27ClN6O2/c1-3-22(35)32-10-8-18(9-11-32)33-13-16(14-33)4-7-20-23(17-5-6-19(27)21(34)12-17)24-25(28)29-15-30-26(24)31(20)2/h3,5-6,12,15-16,18,34H,1,8-11,13-14H2,2H3,(H2,28,29,30)
InChIKeyHDXKITDKMJTVKW-UHFFFAOYSA-N
MW491.00 g/mol
LogP3.04
Rot. Bonds3

About 1-[4-[3-[2-[4-amino-5-(4-chloro-3-hydroxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[3-[2-[4-amino-5-(4-chloro-3-hydroxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 163376370) has the molecular formula C26H27ClN6O2 and a molecular weight of 491.00 g/mol. Its IUPAC name is 1-[4-[3-[2-[4-amino-5-(4-chloro-3-hydroxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[3-[2-[4-amino-5-(4-chloro-3-hydroxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID163376370
Molecular FormulaC26H27ClN6O2
Molecular Weight491.00 g/mol
Exact Mass490.19
IUPAC Name1-[4-[3-[2-[4-amino-5-(4-chloro-3-hydroxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(N2CC(C#Cc3c(-c4ccc(Cl)c(O)c4)c4c(N)ncnc4n3C)C2)CC1
InChIInChI=1S/C26H27ClN6O2/c1-3-22(35)32-10-8-18(9-11-32)33-13-16(14-33)4-7-20-23(17-5-6-19(27)21(34)12-17)24-25(28)29-15-30-26(24)31(20)2/h3,5-6,12,15-16,18,34H,1,8-11,13-14H2,2H3,(H2,28,29,30)
InChIKeyHDXKITDKMJTVKW-UHFFFAOYSA-N
XLogP3.04
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.00
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[3-[2-[4-amino-5-[4-chloro-3-(hydroxymethyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 163376361
1-[4-[3-[2-[4-amino-5-[4-chloro-3-(fluoromethyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 163376186
1-[4-[3-[2-[4-amino-7-methyl-5-(3-methyl-4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 163376416
1-[4-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]pyrrolidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 163376680
1-[(3S,4S)-4-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 163376721
1-[(2R)-4-[3-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 163376515
1-[(3S,4R)-4-[3-[2-[4-amino-7-methyl-5-(4-pyridin-3-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 163376355
1-[4-[3-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 163376579
1-[(3S,4R)-4-[3-[2-[4-amino-7-methyl-5-(1-methylindazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 163376470
1-[4-[3-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 155309141
1-[4-[2-[4-amino-5-(4-anilinophenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]piperidin-1-yl]prop-2-en-1-one
CID 163376563
1-[4-[2-(4-amino-5-bromo-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl)ethynyl]piperidin-1-yl]prop-2-en-1-one
CID 163376517

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[2-[4-amino-5-(4-chloro-3-hydroxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[3-[2-[4-amino-5-(4-chloro-3-hydroxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 163376370) is 1-[4-[3-[2-[4-amino-5-(4-chloro-3-hydroxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[3-[2-[4-amino-5-(4-chloro-3-hydroxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[3-[2-[4-amino-5-(4-chloro-3-hydroxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(N2CC(C#Cc3c(-c4ccc(Cl)c(O)c4)c4c(N)ncnc4n3C)C2)CC1.
What is the InChIKey of 1-[4-[3-[2-[4-amino-5-(4-chloro-3-hydroxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is HDXKITDKMJTVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O2/c1-3-22(35)32-10-8-18(9-11-32)33-13-16(14-33)4-7-20-23(17-5-6-19(27)21(34)12-17)24-25(28)29-15-30-26(24)31(20)2/h3,5-6,12,15-16,18,34H,1,8-11,13-14H2,2H3,(H2,28,29,30).
What are the key properties of 1-[4-[3-[2-[4-amino-5-(4-chloro-3-hydroxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[3-[2-[4-amino-5-(4-chloro-3-hydroxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 491.00 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[2-[4-amino-5-(4-chloro-3-hydroxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163376370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).