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

C17H17F3N6O — CID 145441270

IUPAC[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cnc(NC2(c3cncnc3)CC2)nc1)N1CCCC1C(F)(F)F
InChIInChI=1S/C17H17F3N6O/c18-17(19,20)13-2-1-5-26(13)14(27)11-6-23-15(24-7-11)25-16(3-4-16)12-8-21-10-22-9-12/h6-10,13H,1-5H2,(H,23,24,25)
InChIKeySXGPDKRVOWYQHT-UHFFFAOYSA-N
MW378.36 g/mol
LogP2.53
Rot. Bonds4

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

[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone (PubChem CID 145441270) 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]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone
PubChem CID145441270
Molecular FormulaC17H17F3N6O
Molecular Weight378.36 g/mol
Exact Mass378.14
IUPAC Name[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cnc(NC2(c3cncnc3)CC2)nc1)N1CCCC1C(F)(F)F
InChIInChI=1S/C17H17F3N6O/c18-17(19,20)13-2-1-5-26(13)14(27)11-6-23-15(24-7-11)25-16(3-4-16)12-8-21-10-22-9-12/h6-10,13H,1-5H2,(H,23,24,25)
InChIKeySXGPDKRVOWYQHT-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
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]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone (CID 145441270) is [2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone is O=C(c1cnc(NC2(c3cncnc3)CC2)nc1)N1CCCC1C(F)(F)F.
What is the InChIKey of [2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The InChIKey is SXGPDKRVOWYQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O/c18-17(19,20)13-2-1-5-26(13)14(27)11-6-23-15(24-7-11)25-16(3-4-16)12-8-21-10-22-9-12/h6-10,13H,1-5H2,(H,23,24,25).
What are the key properties of [2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
[2-[(1-pyrimidin-5-ylcyclopropyl)amino]pyrimidin-5-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone has a molecular weight of 378.36 g/mol, XLogP of 2.53, 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]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 145441270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).