4-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-6-pyridin-3-ylpyrido[3,4-d]pyrimidine

C32H27FN6O — CID 145254736

IUPAC4-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-6-pyridin-3-ylpyrido[3,4-d]pyrimidine
SMILESFc1cc(OCCN2CCCC2)cc(-c2cccc3[nH]c(-c4ncnc5cnc(-c6cccnc6)cc45)cc23)c1
InChIInChI=1S/C32H27FN6O/c33-23-13-22(14-24(15-23)40-12-11-39-9-1-2-10-39)25-6-3-7-28-26(25)16-30(38-28)32-27-17-29(21-5-4-8-34-18-21)35-19-31(27)36-20-37-32/h3-8,13-20,38H,1-2,9-12H2
InChIKeyPGNSKZATWSELLU-UHFFFAOYSA-N
MW530.61 g/mol
LogP6.52
Rot. Bonds7

About 4-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-6-pyridin-3-ylpyrido[3,4-d]pyrimidine

4-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-6-pyridin-3-ylpyrido[3,4-d]pyrimidine (PubChem CID 145254736) has the molecular formula C32H27FN6O and a molecular weight of 530.61 g/mol. Its IUPAC name is 4-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-6-pyridin-3-ylpyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-6-pyridin-3-ylpyrido[3,4-d]pyrimidine
PubChem CID145254736
Molecular FormulaC32H27FN6O
Molecular Weight530.61 g/mol
Exact Mass530.22
IUPAC Name4-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-6-pyridin-3-ylpyrido[3,4-d]pyrimidine
SMILESFc1cc(OCCN2CCCC2)cc(-c2cccc3[nH]c(-c4ncnc5cnc(-c6cccnc6)cc45)cc23)c1
InChIInChI=1S/C32H27FN6O/c33-23-13-22(14-24(15-23)40-12-11-39-9-1-2-10-39)25-6-3-7-28-26(25)16-30(38-28)32-27-17-29(21-5-4-8-34-18-21)35-19-31(27)36-20-37-32/h3-8,13-20,38H,1-2,9-12H2
InChIKeyPGNSKZATWSELLU-UHFFFAOYSA-N
XLogP6.52
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.61
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
CID 16731782
5-{2-[4-(3H-Benzimidazol-4-ylmethyl)piperazin-1-yl]ethoxy}-2-methylquinoline
CID 10150796
N-(4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)naphthalen-1-yl)-1H-benzo[d]imidazol-2-amine
CID 24983495
8-((4-Fluoropiperidin-4-yl)methoxy)-2-(7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl)quinoline
CID 25094493
N-(4-(3-(2-((1-ethylpiperidin-4-yl)methylamino)pyrimidin-4-yl)pyridin-2-yloxy)naphthalen-1-yl)-1H-benzo[d]imidazol-2-amine
CID 46890253
6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2-(trifluoromethyl)-4H-imidazo[2,1-c][1,4]benzoxazine
CID 46900455
6-(2-(4-(2-methylquinolin-5-yl)piperazin-1-yl)ethyl)-4H-benzo[b]imidazo[1,5-d][1,4]oxazine
CID 46900457
N-(3-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}phenyl)pyrimidin-2-amine
CID 10288118
8-ethoxy-4-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole
CID 663751
6H-Pyrido(4,3-b)carbazol-1-amine, N-(3-(1H-imidazol-1-yl)propyl)-9-methoxy-5-methyl-
CID 153594
8-(1H-benzimidazol-2-ylmethoxy)quinoline
CID 2231560
1-(2,3-Dihydro-benzofuran-5-yl)-2-[5-(2,3-dimethyl-3H-imidazol-4-yl)-pyrimidin-2-yl]-2,3,4,9-tetrahydro-1H-beta-carboline
CID 12020642

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-6-pyridin-3-ylpyrido[3,4-d]pyrimidine?
The IUPAC name of 4-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-6-pyridin-3-ylpyrido[3,4-d]pyrimidine (CID 145254736) is 4-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-6-pyridin-3-ylpyrido[3,4-d]pyrimidine.
What is the SMILES notation for 4-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-6-pyridin-3-ylpyrido[3,4-d]pyrimidine?
The canonical SMILES for 4-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-6-pyridin-3-ylpyrido[3,4-d]pyrimidine is Fc1cc(OCCN2CCCC2)cc(-c2cccc3[nH]c(-c4ncnc5cnc(-c6cccnc6)cc45)cc23)c1.
What is the InChIKey of 4-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-6-pyridin-3-ylpyrido[3,4-d]pyrimidine?
The InChIKey is PGNSKZATWSELLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN6O/c33-23-13-22(14-24(15-23)40-12-11-39-9-1-2-10-39)25-6-3-7-28-26(25)16-30(38-28)32-27-17-29(21-5-4-8-34-18-21)35-19-31(27)36-20-37-32/h3-8,13-20,38H,1-2,9-12H2.
What are the key properties of 4-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-6-pyridin-3-ylpyrido[3,4-d]pyrimidine?
4-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-6-pyridin-3-ylpyrido[3,4-d]pyrimidine has a molecular weight of 530.61 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-6-pyridin-3-ylpyrido[3,4-d]pyrimidine is sourced from PubChem (CID 145254736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).