1-(2-aminopyrimidin-5-yl)-3-[(1S)-1-(4,6-difluoro-1-methylindol-2-yl)-2,2,2-trifluoroethyl]urea

C16H13F5N6O — CID 171509115

IUPAC1-(2-aminopyrimidin-5-yl)-3-[(1S)-1-(4,6-difluoro-1-methylindol-2-yl)-2,2,2-trifluoroethyl]urea
SMILESCn1c([C@H](NC(=O)Nc2cnc(N)nc2)C(F)(F)F)cc2c(F)cc(F)cc21
InChIInChI=1S/C16H13F5N6O/c1-27-11-3-7(17)2-10(18)9(11)4-12(27)13(16(19,20)21)26-15(28)25-8-5-23-14(22)24-6-8/h2-6,13H,1H3,(H2,22,23,24)(H2,25,26,28)/t13-/m0/s1
InChIKeyCPVXHZHRDXQBOP-ZDUSSCGKSA-N
MW400.31 g/mol
LogP3.25
Rot. Bonds3

About 1-(2-aminopyrimidin-5-yl)-3-[(1S)-1-(4,6-difluoro-1-methylindol-2-yl)-2,2,2-trifluoroethyl]urea

1-(2-aminopyrimidin-5-yl)-3-[(1S)-1-(4,6-difluoro-1-methylindol-2-yl)-2,2,2-trifluoroethyl]urea (PubChem CID 171509115) has the molecular formula C16H13F5N6O and a molecular weight of 400.31 g/mol. Its IUPAC name is 1-(2-aminopyrimidin-5-yl)-3-[(1S)-1-(4,6-difluoro-1-methylindol-2-yl)-2,2,2-trifluoroethyl]urea.

Molecular Properties

Compound Name1-(2-aminopyrimidin-5-yl)-3-[(1S)-1-(4,6-difluoro-1-methylindol-2-yl)-2,2,2-trifluoroethyl]urea
PubChem CID171509115
Molecular FormulaC16H13F5N6O
Molecular Weight400.31 g/mol
Exact Mass400.11
IUPAC Name1-(2-aminopyrimidin-5-yl)-3-[(1S)-1-(4,6-difluoro-1-methylindol-2-yl)-2,2,2-trifluoroethyl]urea
SMILESCn1c([C@H](NC(=O)Nc2cnc(N)nc2)C(F)(F)F)cc2c(F)cc(F)cc21
InChIInChI=1S/C16H13F5N6O/c1-27-11-3-7(17)2-10(18)9(11)4-12(27)13(16(19,20)21)26-15(28)25-8-5-23-14(22)24-6-8/h2-6,13H,1H3,(H2,22,23,24)(H2,25,26,28)/t13-/m0/s1
InChIKeyCPVXHZHRDXQBOP-ZDUSSCGKSA-N
XLogP3.25
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminopyrimidin-5-yl)-3-[(1S)-1-(4,6-difluoro-1-methylindol-2-yl)-2,2,2-trifluoroethyl]urea?
The IUPAC name of 1-(2-aminopyrimidin-5-yl)-3-[(1S)-1-(4,6-difluoro-1-methylindol-2-yl)-2,2,2-trifluoroethyl]urea (CID 171509115) is 1-(2-aminopyrimidin-5-yl)-3-[(1S)-1-(4,6-difluoro-1-methylindol-2-yl)-2,2,2-trifluoroethyl]urea.
What is the SMILES notation for 1-(2-aminopyrimidin-5-yl)-3-[(1S)-1-(4,6-difluoro-1-methylindol-2-yl)-2,2,2-trifluoroethyl]urea?
The canonical SMILES for 1-(2-aminopyrimidin-5-yl)-3-[(1S)-1-(4,6-difluoro-1-methylindol-2-yl)-2,2,2-trifluoroethyl]urea is Cn1c([C@H](NC(=O)Nc2cnc(N)nc2)C(F)(F)F)cc2c(F)cc(F)cc21.
What is the InChIKey of 1-(2-aminopyrimidin-5-yl)-3-[(1S)-1-(4,6-difluoro-1-methylindol-2-yl)-2,2,2-trifluoroethyl]urea?
The InChIKey is CPVXHZHRDXQBOP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H13F5N6O/c1-27-11-3-7(17)2-10(18)9(11)4-12(27)13(16(19,20)21)26-15(28)25-8-5-23-14(22)24-6-8/h2-6,13H,1H3,(H2,22,23,24)(H2,25,26,28)/t13-/m0/s1.
What are the key properties of 1-(2-aminopyrimidin-5-yl)-3-[(1S)-1-(4,6-difluoro-1-methylindol-2-yl)-2,2,2-trifluoroethyl]urea?
1-(2-aminopyrimidin-5-yl)-3-[(1S)-1-(4,6-difluoro-1-methylindol-2-yl)-2,2,2-trifluoroethyl]urea has a molecular weight of 400.31 g/mol, XLogP of 3.25, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminopyrimidin-5-yl)-3-[(1S)-1-(4,6-difluoro-1-methylindol-2-yl)-2,2,2-trifluoroethyl]urea is sourced from PubChem (CID 171509115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).