4-[2-(4-fluorophenyl)-7-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine

C30H29FN6O — CID 58824370

IUPAC4-[2-(4-fluorophenyl)-7-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
SMILESC[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN4CCOCC4)ccn23)n1)c1ccccc1
InChIInChI=1S/C30H29FN6O/c1-21(23-5-3-2-4-6-23)33-30-32-13-11-26(34-30)29-28(24-7-9-25(31)10-8-24)35-27-19-22(12-14-37(27)29)20-36-15-17-38-18-16-36/h2-14,19,21H,15-18,20H2,1H3,(H,32,33,34)/t21-/m0/s1
InChIKeyNBBNGKATOGBXBG-NRFANRHFSA-N
MW508.60 g/mol
LogP5.60
Rot. Bonds7

About 4-[2-(4-fluorophenyl)-7-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine

4-[2-(4-fluorophenyl)-7-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine (PubChem CID 58824370) has the molecular formula C30H29FN6O and a molecular weight of 508.60 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-7-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-7-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
PubChem CID58824370
Molecular FormulaC30H29FN6O
Molecular Weight508.60 g/mol
Exact Mass508.24
IUPAC Name4-[2-(4-fluorophenyl)-7-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
SMILESC[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN4CCOCC4)ccn23)n1)c1ccccc1
InChIInChI=1S/C30H29FN6O/c1-21(23-5-3-2-4-6-23)33-30-32-13-11-26(34-30)29-28(24-7-9-25(31)10-8-24)35-27-19-22(12-14-37(27)29)20-36-15-17-38-18-16-36/h2-14,19,21H,15-18,20H2,1H3,(H,32,33,34)/t21-/m0/s1
InChIKeyNBBNGKATOGBXBG-NRFANRHFSA-N
XLogP5.60
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.60
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)-7-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The IUPAC name of 4-[2-(4-fluorophenyl)-7-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine (CID 58824370) is 4-[2-(4-fluorophenyl)-7-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-7-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-(4-fluorophenyl)-7-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine is C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN4CCOCC4)ccn23)n1)c1ccccc1.
What is the InChIKey of 4-[2-(4-fluorophenyl)-7-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The InChIKey is NBBNGKATOGBXBG-NRFANRHFSA-N. The full InChI is InChI=1S/C30H29FN6O/c1-21(23-5-3-2-4-6-23)33-30-32-13-11-26(34-30)29-28(24-7-9-25(31)10-8-24)35-27-19-22(12-14-37(27)29)20-36-15-17-38-18-16-36/h2-14,19,21H,15-18,20H2,1H3,(H,32,33,34)/t21-/m0/s1.
What are the key properties of 4-[2-(4-fluorophenyl)-7-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
4-[2-(4-fluorophenyl)-7-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine has a molecular weight of 508.60 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-7-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine is sourced from PubChem (CID 58824370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).