[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone

C17H17F3N6O — CID 139580341

IUPAC[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cnc(NC2(c3cncnc3)CC2)nc1)N1CC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C17H17F3N6O/c18-17(19,20)12-1-4-26(9-12)14(27)11-5-23-15(24-6-11)25-16(2-3-16)13-7-21-10-22-8-13/h5-8,10,12H,1-4,9H2,(H,23,24,25)/t12-/m1/s1
InChIKeySVDHCINKYPFFAQ-GFCCVEGCSA-N
MW378.36 g/mol
LogP2.39
Rot. Bonds4

About [2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone

[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone (PubChem CID 139580341) has the molecular formula C17H17F3N6O and a molecular weight of 378.36 g/mol. Its IUPAC name is [2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
PubChem CID139580341
Molecular FormulaC17H17F3N6O
Molecular Weight378.36 g/mol
Exact Mass378.14
IUPAC Name[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cnc(NC2(c3cncnc3)CC2)nc1)N1CC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C17H17F3N6O/c18-17(19,20)12-1-4-26(9-12)14(27)11-5-23-15(24-6-11)25-16(2-3-16)13-7-21-10-22-8-13/h5-8,10,12H,1-4,9H2,(H,23,24,25)/t12-/m1/s1
InChIKeySVDHCINKYPFFAQ-GFCCVEGCSA-N
XLogP2.39
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone (CID 139580341) is [2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone is O=C(c1cnc(NC2(c3cncnc3)CC2)nc1)N1CC[C@@H](C(F)(F)F)C1.
What is the InChIKey of [2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The InChIKey is SVDHCINKYPFFAQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H17F3N6O/c18-17(19,20)12-1-4-26(9-12)14(27)11-5-23-15(24-6-11)25-16(2-3-16)13-7-21-10-22-8-13/h5-8,10,12H,1-4,9H2,(H,23,24,25)/t12-/m1/s1.
What are the key properties of [2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone has a molecular weight of 378.36 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 139580341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).