N-[7-[3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylprop-2-enamide

C22H22ClFN4O2 — CID 142419611

IUPACN-[7-[3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ncnc2c1ccn2C1CCC(C(O)c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C22H22ClFN4O2/c1-12(2)22(30)27-20-16-7-8-28(21(16)26-11-25-20)15-5-3-13(9-15)19(29)14-4-6-17(23)18(24)10-14/h4,6-8,10-11,13,15,19,29H,1,3,5,9H2,2H3,(H,25,26,27,30)
InChIKeyIUGJTNXTFNUPSY-UHFFFAOYSA-N
MW428.90 g/mol
LogP4.81
Rot. Bonds5

About N-[7-[3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylprop-2-enamide

N-[7-[3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylprop-2-enamide (PubChem CID 142419611) has the molecular formula C22H22ClFN4O2 and a molecular weight of 428.90 g/mol. Its IUPAC name is N-[7-[3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[7-[3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylprop-2-enamide
PubChem CID142419611
Molecular FormulaC22H22ClFN4O2
Molecular Weight428.90 g/mol
Exact Mass428.14
IUPAC NameN-[7-[3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ncnc2c1ccn2C1CCC(C(O)c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C22H22ClFN4O2/c1-12(2)22(30)27-20-16-7-8-28(21(16)26-11-25-20)15-5-3-13(9-15)19(29)14-4-6-17(23)18(24)10-14/h4,6-8,10-11,13,15,19,29H,1,3,5,9H2,2H3,(H,25,26,27,30)
InChIKeyIUGJTNXTFNUPSY-UHFFFAOYSA-N
XLogP4.81
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[7-[(1R,2S,3R,4S)-4-[(4-chlorophenyl)-fluoromethyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylprop-2-enamide
CID 142419657
3-[7-[(2R,3R,4S,5R)-5-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-1,1-dimethylurea
CID 135317186
acetamide;[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]-(4-chlorophenyl)methanol
CID 155706333
(2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol
CID 137479724
N-[1-[(2R,3R,4S,5R)-5-[(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-methylprop-2-enamide
CID 135317296
[(1S,3R)-3-(4-acetamidopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate
CID 123981796
(2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-3-(trifluoromethyl)oxolan-3-ol
CID 137490969
N-[7-[(2R,3R,4S)-5-[(4-chloro-3-methylphenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]morpholine-4-carboxamide
CID 135318094
(1S,2R,3R,5R)-3-[(3,4-dichlorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;hydrochloride
CID 155169774
[7-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamothioic S-acid
CID 135317035
(2R,3S,4R,5R)-2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 135307604
(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 164584842

Frequently Asked Questions

What is the IUPAC name of N-[7-[3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylprop-2-enamide?
The IUPAC name of N-[7-[3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylprop-2-enamide (CID 142419611) is N-[7-[3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[7-[3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylprop-2-enamide?
The canonical SMILES for N-[7-[3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ncnc2c1ccn2C1CCC(C(O)c2ccc(Cl)c(F)c2)C1.
What is the InChIKey of N-[7-[3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylprop-2-enamide?
The InChIKey is IUGJTNXTFNUPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O2/c1-12(2)22(30)27-20-16-7-8-28(21(16)26-11-25-20)15-5-3-13(9-15)19(29)14-4-6-17(23)18(24)10-14/h4,6-8,10-11,13,15,19,29H,1,3,5,9H2,2H3,(H,25,26,27,30).
What are the key properties of N-[7-[3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylprop-2-enamide?
N-[7-[3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylprop-2-enamide has a molecular weight of 428.90 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylprop-2-enamide is sourced from PubChem (CID 142419611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).