carbamic acid;(2R)-3-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]phenoxy]-1,1,1-trifluoropropan-2-ol

C19H22F3N7O4 — CID 129094426

IUPACcarbamic acid;(2R)-3-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]phenoxy]-1,1,1-trifluoropropan-2-ol
SMILESNC(=O)O.O[C@H](COc1ccc(-n2nnc3cnc(NC4CCCC4)nc32)cc1)C(F)(F)F
InChIInChI=1S/C18H19F3N6O2.CH3NO2/c19-18(20,21)15(28)10-29-13-7-5-12(6-8-13)27-16-14(25-26-27)9-22-17(24-16)23-11-3-1-2-4-11;2-1(3)4/h5-9,11,15,28H,1-4,10H2,(H,22,23,24);2H2,(H,3,4)/t15-;/m1./s1
InChIKeyDFMSFSCOXIZRSU-XFULWGLBSA-N
MW469.42 g/mol
LogP2.49
Rot. Bonds6

About carbamic acid;(2R)-3-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]phenoxy]-1,1,1-trifluoropropan-2-ol

carbamic acid;(2R)-3-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]phenoxy]-1,1,1-trifluoropropan-2-ol (PubChem CID 129094426) has the molecular formula C19H22F3N7O4 and a molecular weight of 469.42 g/mol. Its IUPAC name is carbamic acid;(2R)-3-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]phenoxy]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Namecarbamic acid;(2R)-3-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]phenoxy]-1,1,1-trifluoropropan-2-ol
PubChem CID129094426
Molecular FormulaC19H22F3N7O4
Molecular Weight469.42 g/mol
Exact Mass469.17
IUPAC Namecarbamic acid;(2R)-3-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]phenoxy]-1,1,1-trifluoropropan-2-ol
SMILESNC(=O)O.O[C@H](COc1ccc(-n2nnc3cnc(NC4CCCC4)nc32)cc1)C(F)(F)F
InChIInChI=1S/C18H19F3N6O2.CH3NO2/c19-18(20,21)15(28)10-29-13-7-5-12(6-8-13)27-16-14(25-26-27)9-22-17(24-16)23-11-3-1-2-4-11;2-1(3)4/h5-9,11,15,28H,1-4,10H2,(H,22,23,24);2H2,(H,3,4)/t15-;/m1./s1
InChIKeyDFMSFSCOXIZRSU-XFULWGLBSA-N
XLogP2.49
TPSA161.30 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of carbamic acid;(2R)-3-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]phenoxy]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of carbamic acid;(2R)-3-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]phenoxy]-1,1,1-trifluoropropan-2-ol (CID 129094426) is carbamic acid;(2R)-3-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]phenoxy]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for carbamic acid;(2R)-3-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]phenoxy]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for carbamic acid;(2R)-3-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]phenoxy]-1,1,1-trifluoropropan-2-ol is NC(=O)O.O[C@H](COc1ccc(-n2nnc3cnc(NC4CCCC4)nc32)cc1)C(F)(F)F.
What is the InChIKey of carbamic acid;(2R)-3-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]phenoxy]-1,1,1-trifluoropropan-2-ol?
The InChIKey is DFMSFSCOXIZRSU-XFULWGLBSA-N. The full InChI is InChI=1S/C18H19F3N6O2.CH3NO2/c19-18(20,21)15(28)10-29-13-7-5-12(6-8-13)27-16-14(25-26-27)9-22-17(24-16)23-11-3-1-2-4-11;2-1(3)4/h5-9,11,15,28H,1-4,10H2,(H,22,23,24);2H2,(H,3,4)/t15-;/m1./s1.
What are the key properties of carbamic acid;(2R)-3-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]phenoxy]-1,1,1-trifluoropropan-2-ol?
carbamic acid;(2R)-3-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]phenoxy]-1,1,1-trifluoropropan-2-ol has a molecular weight of 469.42 g/mol, XLogP of 2.49, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carbamic acid;(2R)-3-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]phenoxy]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 129094426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).