6-[6-(cyclopropylmethyl)-5-fluoro-3-pyridinyl]-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine

C30H27F4N9 — CID 58275369

IUPAC6-[6-(cyclopropylmethyl)-5-fluoro-3-pyridinyl]-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine
SMILESC[C@@H](Nc1nc(NC2(C(F)(F)F)CC2)c2nc(-c3cnc(CC4CC4)c(F)c3)ccc2n1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C30H27F4N9/c1-17(19-4-6-21(7-5-19)43-16-35-15-37-43)38-28-40-24-9-8-23(20-13-22(31)25(36-14-20)12-18-2-3-18)39-26(24)27(41-28)42-29(10-11-29)30(32,33)34/h4-9,13-18H,2-3,10-12H2,1H3,(H2,38,40,41,42)/t17-/m1/s1
InChIKeyXYTOVOLYXLVXLP-QGZVFWFLSA-N
MW589.60 g/mol
LogP6.44
Rot. Bonds9

About 6-[6-(cyclopropylmethyl)-5-fluoro-3-pyridinyl]-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine

6-[6-(cyclopropylmethyl)-5-fluoro-3-pyridinyl]-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine (PubChem CID 58275369) has the molecular formula C30H27F4N9 and a molecular weight of 589.60 g/mol. Its IUPAC name is 6-[6-(cyclopropylmethyl)-5-fluoro-3-pyridinyl]-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[6-(cyclopropylmethyl)-5-fluoro-3-pyridinyl]-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine
PubChem CID58275369
Molecular FormulaC30H27F4N9
Molecular Weight589.60 g/mol
Exact Mass589.23
IUPAC Name6-[6-(cyclopropylmethyl)-5-fluoro-3-pyridinyl]-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine
SMILESC[C@@H](Nc1nc(NC2(C(F)(F)F)CC2)c2nc(-c3cnc(CC4CC4)c(F)c3)ccc2n1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C30H27F4N9/c1-17(19-4-6-21(7-5-19)43-16-35-15-37-43)38-28-40-24-9-8-23(20-13-22(31)25(36-14-20)12-18-2-3-18)39-26(24)27(41-28)42-29(10-11-29)30(32,33)34/h4-9,13-18H,2-3,10-12H2,1H3,(H2,38,40,41,42)/t17-/m1/s1
InChIKeyXYTOVOLYXLVXLP-QGZVFWFLSA-N
XLogP6.44
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.60
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[6-(cyclopropylmethyl)-5-fluoro-3-pyridinyl]-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-(cyclopropylmethyl)-5-fluoro-3-pyridinyl]-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 6-[6-(cyclopropylmethyl)-5-fluoro-3-pyridinyl]-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine (CID 58275369) is 6-[6-(cyclopropylmethyl)-5-fluoro-3-pyridinyl]-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-[6-(cyclopropylmethyl)-5-fluoro-3-pyridinyl]-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 6-[6-(cyclopropylmethyl)-5-fluoro-3-pyridinyl]-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine is C[C@@H](Nc1nc(NC2(C(F)(F)F)CC2)c2nc(-c3cnc(CC4CC4)c(F)c3)ccc2n1)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 6-[6-(cyclopropylmethyl)-5-fluoro-3-pyridinyl]-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is XYTOVOLYXLVXLP-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H27F4N9/c1-17(19-4-6-21(7-5-19)43-16-35-15-37-43)38-28-40-24-9-8-23(20-13-22(31)25(36-14-20)12-18-2-3-18)39-26(24)27(41-28)42-29(10-11-29)30(32,33)34/h4-9,13-18H,2-3,10-12H2,1H3,(H2,38,40,41,42)/t17-/m1/s1.
What are the key properties of 6-[6-(cyclopropylmethyl)-5-fluoro-3-pyridinyl]-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine?
6-[6-(cyclopropylmethyl)-5-fluoro-3-pyridinyl]-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 589.60 g/mol, XLogP of 6.44, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(cyclopropylmethyl)-5-fluoro-3-pyridinyl]-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 58275369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).