N'-[[3-[4-amino-2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]-N'-methylpropane-1,3-diamine

C27H33ClFN7S — CID 167460700

IUPACN'-[[3-[4-amino-2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]-N'-methylpropane-1,3-diamine
SMILESCN(CCCNCCc1ccc(F)cc1)CC1CCC(n2cc(-c3nccs3)c3c(N)nc(Cl)nc32)C1
InChIInChI=1S/C27H33ClFN7S/c1-35(13-2-10-31-11-9-18-3-6-20(29)7-4-18)16-19-5-8-21(15-19)36-17-22(26-32-12-14-37-26)23-24(30)33-27(28)34-25(23)36/h3-4,6-7,12,14,17,19,21,31H,2,5,8-11,13,15-16H2,1H3,(H2,30,33,34)
InChIKeyYYJPIKCHSPUWFQ-UHFFFAOYSA-N
MW542.13 g/mol
LogP5.42
Rot. Bonds11

About N'-[[3-[4-amino-2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]-N'-methylpropane-1,3-diamine

N'-[[3-[4-amino-2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]-N'-methylpropane-1,3-diamine (PubChem CID 167460700) has the molecular formula C27H33ClFN7S and a molecular weight of 542.13 g/mol. Its IUPAC name is N'-[[3-[4-amino-2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[[3-[4-amino-2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]-N'-methylpropane-1,3-diamine
PubChem CID167460700
Molecular FormulaC27H33ClFN7S
Molecular Weight542.13 g/mol
Exact Mass541.22
IUPAC NameN'-[[3-[4-amino-2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]-N'-methylpropane-1,3-diamine
SMILESCN(CCCNCCc1ccc(F)cc1)CC1CCC(n2cc(-c3nccs3)c3c(N)nc(Cl)nc32)C1
InChIInChI=1S/C27H33ClFN7S/c1-35(13-2-10-31-11-9-18-3-6-20(29)7-4-18)16-19-5-8-21(15-19)36-17-22(26-32-12-14-37-26)23-24(30)33-27(28)34-25(23)36/h3-4,6-7,12,14,17,19,21,31H,2,5,8-11,13,15-16H2,1H3,(H2,30,33,34)
InChIKeyYYJPIKCHSPUWFQ-UHFFFAOYSA-N
XLogP5.42
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.13
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-Aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluorophenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
CID 141758892
4-[5-(2-Aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-fluorophenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
CID 141758938
N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-5-thiophen-2-ylpyridin-2-amine
CID 89743506
(5,7-Diphenylpyrrolo[3,2-e]pyrimidin-4-yl)(2-thienylmethyl)amine
CID 1522493
3-[2-(1-methyl-1H-indol-3-yl)-1,3-thiazol-4-yl]-1-methyl-1H-pyrrolo[2,3-b]pyridine
CID 60147980
3-[2-(5-fluoro-1-methyl-1H-indol-3-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 60147995
3-[2-(5-fluoro-1-methyl-1H-indol-3-yl)-1,3-thiazol-4-yl]-1-methyl-1H-pyrrolo[2,3-b]pyridine
CID 60147996
3-[2-(1H-indol-3-yl)-1,3-thiazol-4-yl]-1-methyl-1H-pyrrolo[2,3-b]pyridine
CID 136040144
3-[2-(5-fluoro-1H-indol-3-yl)-1,3-thiazol-4-yl]-1-methyl-1H-pyrrolo[2,3-b]pyridine
CID 136040150
N-benzyl-6-methyl-2-(4-methyl-1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-3-amine
CID 137651449
US9670204, 216 N-(2-ethyl-6-(piperidin-4-yl)imidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methylthiazol-2-amine
CID 78427518
N-[[5-methyl-1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-(1-methylpyrrolidin-2-yl)ethanamine
CID 89579468

Frequently Asked Questions

What is the IUPAC name of N'-[[3-[4-amino-2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]-N'-methylpropane-1,3-diamine?
The IUPAC name of N'-[[3-[4-amino-2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]-N'-methylpropane-1,3-diamine (CID 167460700) is N'-[[3-[4-amino-2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N'-[[3-[4-amino-2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]-N'-methylpropane-1,3-diamine?
The canonical SMILES for N'-[[3-[4-amino-2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]-N'-methylpropane-1,3-diamine is CN(CCCNCCc1ccc(F)cc1)CC1CCC(n2cc(-c3nccs3)c3c(N)nc(Cl)nc32)C1.
What is the InChIKey of N'-[[3-[4-amino-2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]-N'-methylpropane-1,3-diamine?
The InChIKey is YYJPIKCHSPUWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN7S/c1-35(13-2-10-31-11-9-18-3-6-20(29)7-4-18)16-19-5-8-21(15-19)36-17-22(26-32-12-14-37-26)23-24(30)33-27(28)34-25(23)36/h3-4,6-7,12,14,17,19,21,31H,2,5,8-11,13,15-16H2,1H3,(H2,30,33,34).
What are the key properties of N'-[[3-[4-amino-2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]-N'-methylpropane-1,3-diamine?
N'-[[3-[4-amino-2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]-N'-methylpropane-1,3-diamine has a molecular weight of 542.13 g/mol, XLogP of 5.42, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-[4-amino-2-chloro-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 167460700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).