N-[5-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-pyridinyl]-4-methoxy-5-[4-(4-methylpyridazin-3-yl)phenyl]pyrimidin-2-amine

C27H27F2N7O2 — CID 155387254

IUPACN-[5-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-pyridinyl]-4-methoxy-5-[4-(4-methylpyridazin-3-yl)phenyl]pyrimidin-2-amine
SMILESCOc1nc(Nc2cncc(OCCN3CCC(F)(F)C3)c2)ncc1-c1ccc(-c2nnccc2C)cc1
InChIInChI=1S/C27H27F2N7O2/c1-18-7-9-32-35-24(18)20-5-3-19(4-6-20)23-16-31-26(34-25(23)37-2)33-21-13-22(15-30-14-21)38-12-11-36-10-8-27(28,29)17-36/h3-7,9,13-16H,8,10-12,17H2,1-2H3,(H,31,33,34)
InChIKeyUBQRJWVDFJTQPU-UHFFFAOYSA-N
MW519.56 g/mol
LogP4.78
Rot. Bonds9

About N-[5-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-pyridinyl]-4-methoxy-5-[4-(4-methylpyridazin-3-yl)phenyl]pyrimidin-2-amine

N-[5-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-pyridinyl]-4-methoxy-5-[4-(4-methylpyridazin-3-yl)phenyl]pyrimidin-2-amine (PubChem CID 155387254) has the molecular formula C27H27F2N7O2 and a molecular weight of 519.56 g/mol. Its IUPAC name is N-[5-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-pyridinyl]-4-methoxy-5-[4-(4-methylpyridazin-3-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-pyridinyl]-4-methoxy-5-[4-(4-methylpyridazin-3-yl)phenyl]pyrimidin-2-amine
PubChem CID155387254
Molecular FormulaC27H27F2N7O2
Molecular Weight519.56 g/mol
Exact Mass519.22
IUPAC NameN-[5-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-pyridinyl]-4-methoxy-5-[4-(4-methylpyridazin-3-yl)phenyl]pyrimidin-2-amine
SMILESCOc1nc(Nc2cncc(OCCN3CCC(F)(F)C3)c2)ncc1-c1ccc(-c2nnccc2C)cc1
InChIInChI=1S/C27H27F2N7O2/c1-18-7-9-32-35-24(18)20-5-3-19(4-6-20)23-16-31-26(34-25(23)37-2)33-21-13-22(15-30-14-21)38-12-11-36-10-8-27(28,29)17-36/h3-7,9,13-16H,8,10-12,17H2,1-2H3,(H,31,33,34)
InChIKeyUBQRJWVDFJTQPU-UHFFFAOYSA-N
XLogP4.78
TPSA98.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

AZ-Tak1
CID 71543324
7-methoxy-N-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-1,5-naphthyridin-4-amine
CID 25064730
4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]-N-(2-methoxyphenyl)pyridin-2-amine
CID 44521019
4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]-N-(2-morpholin-4-ylphenyl)pyridin-2-amine
CID 44521020
4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]-N-(3-morpholin-4-ylphenyl)pyridin-2-amine
CID 44521022
4-(5,6-Dimethyl-2-pyridin-2-yl-pyridin-3-yl)oxy-N-(4-methoxyphenyl)pyridin-2-amine
CID 44521023
4-(5,6-Dimethyl-2-pyridin-2-yl-pyridin-3-yl)oxy-N-(4-morpholin-4-ylphenyl)pyridin-2-amine
CID 44521024
4-(5,6-Dimethyl-2-pyridin-2-yl-pyridin-3-yl)oxy-N-(4-fluorophenyl)pyridin-2-amine
CID 44521026
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 72202254
5-[2-(dimethylamino)ethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine
CID 72202696
[7-(2-Methoxy-phenyl)-pyrrolo[2,1-f][1,2,4]triazin-2-yl]-(4-morpholin-4-yl-phenyl)-amine
CID 57392473
[7-(2-Methoxy-phenyl)-pyrrolo[2,1-f][1,2,4]triazin-2-yl]-(3-morpholin-4-yl-phenyl)-amine
CID 57399415

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-pyridinyl]-4-methoxy-5-[4-(4-methylpyridazin-3-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of N-[5-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-pyridinyl]-4-methoxy-5-[4-(4-methylpyridazin-3-yl)phenyl]pyrimidin-2-amine (CID 155387254) is N-[5-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-pyridinyl]-4-methoxy-5-[4-(4-methylpyridazin-3-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for N-[5-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-pyridinyl]-4-methoxy-5-[4-(4-methylpyridazin-3-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for N-[5-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-pyridinyl]-4-methoxy-5-[4-(4-methylpyridazin-3-yl)phenyl]pyrimidin-2-amine is COc1nc(Nc2cncc(OCCN3CCC(F)(F)C3)c2)ncc1-c1ccc(-c2nnccc2C)cc1.
What is the InChIKey of N-[5-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-pyridinyl]-4-methoxy-5-[4-(4-methylpyridazin-3-yl)phenyl]pyrimidin-2-amine?
The InChIKey is UBQRJWVDFJTQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N7O2/c1-18-7-9-32-35-24(18)20-5-3-19(4-6-20)23-16-31-26(34-25(23)37-2)33-21-13-22(15-30-14-21)38-12-11-36-10-8-27(28,29)17-36/h3-7,9,13-16H,8,10-12,17H2,1-2H3,(H,31,33,34).
What are the key properties of N-[5-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-pyridinyl]-4-methoxy-5-[4-(4-methylpyridazin-3-yl)phenyl]pyrimidin-2-amine?
N-[5-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-pyridinyl]-4-methoxy-5-[4-(4-methylpyridazin-3-yl)phenyl]pyrimidin-2-amine has a molecular weight of 519.56 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-pyridinyl]-4-methoxy-5-[4-(4-methylpyridazin-3-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 155387254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).