4-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[(3S)-pyrrolidin-3-yl]pyrido[4,3-d]pyrimidine-2,4-diamine

C19H16F6N6 — CID 141298881

IUPAC4-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[(3S)-pyrrolidin-3-yl]pyrido[4,3-d]pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cc(Nc2nc(N[C@H]3CCNC3)nc3ccncc23)cc(C(F)(F)F)c1
InChIInChI=1S/C19H16F6N6/c20-18(21,22)10-5-11(19(23,24)25)7-13(6-10)28-16-14-9-27-4-2-15(14)30-17(31-16)29-12-1-3-26-8-12/h2,4-7,9,12,26H,1,3,8H2,(H2,28,29,30,31)/t12-/m0/s1
InChIKeyVFGJLWBFIVDSLD-LBPRGKRZSA-N
MW442.37 g/mol
LogP4.58
Rot. Bonds4

About 4-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[(3S)-pyrrolidin-3-yl]pyrido[4,3-d]pyrimidine-2,4-diamine

4-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[(3S)-pyrrolidin-3-yl]pyrido[4,3-d]pyrimidine-2,4-diamine (PubChem CID 141298881) has the molecular formula C19H16F6N6 and a molecular weight of 442.37 g/mol. Its IUPAC name is 4-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[(3S)-pyrrolidin-3-yl]pyrido[4,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[(3S)-pyrrolidin-3-yl]pyrido[4,3-d]pyrimidine-2,4-diamine
PubChem CID141298881
Molecular FormulaC19H16F6N6
Molecular Weight442.37 g/mol
Exact Mass442.13
IUPAC Name4-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[(3S)-pyrrolidin-3-yl]pyrido[4,3-d]pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cc(Nc2nc(N[C@H]3CCNC3)nc3ccncc23)cc(C(F)(F)F)c1
InChIInChI=1S/C19H16F6N6/c20-18(21,22)10-5-11(19(23,24)25)7-13(6-10)28-16-14-9-27-4-2-15(14)30-17(31-16)29-12-1-3-26-8-12/h2,4-7,9,12,26H,1,3,8H2,(H2,28,29,30,31)/t12-/m0/s1
InChIKeyVFGJLWBFIVDSLD-LBPRGKRZSA-N
XLogP4.58
TPSA74.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.37
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[(3S)-pyrrolidin-3-yl]pyrido[4,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[(3S)-pyrrolidin-3-yl]pyrido[4,3-d]pyrimidine-2,4-diamine (CID 141298881) is 4-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[(3S)-pyrrolidin-3-yl]pyrido[4,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[(3S)-pyrrolidin-3-yl]pyrido[4,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[(3S)-pyrrolidin-3-yl]pyrido[4,3-d]pyrimidine-2,4-diamine is FC(F)(F)c1cc(Nc2nc(N[C@H]3CCNC3)nc3ccncc23)cc(C(F)(F)F)c1.
What is the InChIKey of 4-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[(3S)-pyrrolidin-3-yl]pyrido[4,3-d]pyrimidine-2,4-diamine?
The InChIKey is VFGJLWBFIVDSLD-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H16F6N6/c20-18(21,22)10-5-11(19(23,24)25)7-13(6-10)28-16-14-9-27-4-2-15(14)30-17(31-16)29-12-1-3-26-8-12/h2,4-7,9,12,26H,1,3,8H2,(H2,28,29,30,31)/t12-/m0/s1.
What are the key properties of 4-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[(3S)-pyrrolidin-3-yl]pyrido[4,3-d]pyrimidine-2,4-diamine?
4-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[(3S)-pyrrolidin-3-yl]pyrido[4,3-d]pyrimidine-2,4-diamine has a molecular weight of 442.37 g/mol, XLogP of 4.58, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[(3S)-pyrrolidin-3-yl]pyrido[4,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 141298881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).