[1-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanol

C20H21F3N6O — CID 69019759

IUPAC[1-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanol
SMILESCNc1nc(N)nc2nc(-c3c(N4CCCC4CO)cccc3C(F)(F)F)ccc12
InChIInChI=1S/C20H21F3N6O/c1-25-17-12-7-8-14(26-18(12)28-19(24)27-17)16-13(20(21,22)23)5-2-6-15(16)29-9-3-4-11(29)10-30/h2,5-8,11,30H,3-4,9-10H2,1H3,(H3,24,25,26,27,28)
InChIKeyLQSADUHJLXYWBU-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.30
Rot. Bonds4

About [1-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanol

[1-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanol (PubChem CID 69019759) has the molecular formula C20H21F3N6O and a molecular weight of 418.42 g/mol. Its IUPAC name is [1-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanol
PubChem CID69019759
Molecular FormulaC20H21F3N6O
Molecular Weight418.42 g/mol
Exact Mass418.17
IUPAC Name[1-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanol
SMILESCNc1nc(N)nc2nc(-c3c(N4CCCC4CO)cccc3C(F)(F)F)ccc12
InChIInChI=1S/C20H21F3N6O/c1-25-17-12-7-8-14(26-18(12)28-19(24)27-17)16-13(20(21,22)23)5-2-6-15(16)29-9-3-4-11(29)10-30/h2,5-8,11,30H,3-4,9-10H2,1H3,(H3,24,25,26,27,28)
InChIKeyLQSADUHJLXYWBU-UHFFFAOYSA-N
XLogP3.30
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [1-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanol (CID 69019759) is [1-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanol is CNc1nc(N)nc2nc(-c3c(N4CCCC4CO)cccc3C(F)(F)F)ccc12.
What is the InChIKey of [1-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanol?
The InChIKey is LQSADUHJLXYWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O/c1-25-17-12-7-8-14(26-18(12)28-19(24)27-17)16-13(20(21,22)23)5-2-6-15(16)29-9-3-4-11(29)10-30/h2,5-8,11,30H,3-4,9-10H2,1H3,(H3,24,25,26,27,28).
What are the key properties of [1-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanol?
[1-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanol has a molecular weight of 418.42 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 69019759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).