4-[4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrol-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine

C28H30FN5O — CID 59988454

IUPAC4-[4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrol-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
SMILESC[C@H](Nc1nccc(-c2cn(CCN3CCOCC3)cc2-c2ccc(F)cc2)n1)c1ccccc1
InChIInChI=1S/C28H30FN5O/c1-21(22-5-3-2-4-6-22)31-28-30-12-11-27(32-28)26-20-34(14-13-33-15-17-35-18-16-33)19-25(26)23-7-9-24(29)10-8-23/h2-12,19-21H,13-18H2,1H3,(H,30,31,32)/t21-/m0/s1
InChIKeyDLKRULXWAUHTGW-NRFANRHFSA-N
MW471.58 g/mol
LogP5.26
Rot. Bonds8

About 4-[4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrol-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine

4-[4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrol-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine (PubChem CID 59988454) has the molecular formula C28H30FN5O and a molecular weight of 471.58 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrol-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrol-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
PubChem CID59988454
Molecular FormulaC28H30FN5O
Molecular Weight471.58 g/mol
Exact Mass471.24
IUPAC Name4-[4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrol-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
SMILESC[C@H](Nc1nccc(-c2cn(CCN3CCOCC3)cc2-c2ccc(F)cc2)n1)c1ccccc1
InChIInChI=1S/C28H30FN5O/c1-21(22-5-3-2-4-6-22)31-28-30-12-11-27(32-28)26-20-34(14-13-33-15-17-35-18-16-33)19-25(26)23-7-9-24(29)10-8-23/h2-12,19-21H,13-18H2,1H3,(H,30,31,32)/t21-/m0/s1
InChIKeyDLKRULXWAUHTGW-NRFANRHFSA-N
XLogP5.26
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(4-fluorophenyl)-7-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 58824370
N-(2-morpholin-4-ylethyl)-2-(1-phenylethylamino)pyrimidine-4-carboxamide
CID 109301556
4-[5-(4-fluorophenyl)-3-(oxolan-3-yl)triazol-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 22675213
4-(4-fluorophenyl)-1,2-dimethyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]pyrazol-3-one
CID 10309728
4-[5-(4-fluorophenyl)-3-(2-fluoropropan-2-yl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 162424582
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 22486148
4-[4-(4-fluorophenyl)-2-pyridin-4-yl-1,3-oxazol-5-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18515969
2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbaldehyde
CID 59070938
4-[5-(4-fluorophenyl)-3-(3,3,3-trifluoropropyl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;sulfane
CID 163562723
4-[6-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 10207537
4-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-4-yl]-1-methylpiperidin-4-ol
CID 20594042
4-(4-fluorophenyl)-1-methyl-2-(1-methylpiperidin-4-yl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrazol-3-one;(1S)-1-phenylethanamine
CID 91422675

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrol-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The IUPAC name of 4-[4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrol-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine (CID 59988454) is 4-[4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrol-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrol-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The canonical SMILES for 4-[4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrol-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine is C[C@H](Nc1nccc(-c2cn(CCN3CCOCC3)cc2-c2ccc(F)cc2)n1)c1ccccc1.
What is the InChIKey of 4-[4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrol-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The InChIKey is DLKRULXWAUHTGW-NRFANRHFSA-N. The full InChI is InChI=1S/C28H30FN5O/c1-21(22-5-3-2-4-6-22)31-28-30-12-11-27(32-28)26-20-34(14-13-33-15-17-35-18-16-33)19-25(26)23-7-9-24(29)10-8-23/h2-12,19-21H,13-18H2,1H3,(H,30,31,32)/t21-/m0/s1.
What are the key properties of 4-[4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrol-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
4-[4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrol-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine has a molecular weight of 471.58 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrol-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine is sourced from PubChem (CID 59988454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).