N-[(3,4-dihydroxyoxan-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine

C18H20F3N7O4 — CID 171558339

IUPACN-[(3,4-dihydroxyoxan-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
SMILESNc1cncc(C(F)(F)F)n1.O=C(NCC1OCCC(O)C1O)c1ncc2cc[nH]c2n1
InChIInChI=1S/C13H16N4O4.C5H4F3N3/c18-8-2-4-21-9(10(8)19)6-16-13(20)12-15-5-7-1-3-14-11(7)17-12;6-5(7,8)3-1-10-2-4(9)11-3/h1,3,5,8-10,18-19H,2,4,6H2,(H,16,20)(H,14,15,17);1-2H,(H2,9,11)
InChIKeyVSTADSNSSGSBCP-UHFFFAOYSA-N
MW455.40 g/mol
LogP0.28
Rot. Bonds3

About N-[(3,4-dihydroxyoxan-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine

N-[(3,4-dihydroxyoxan-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 171558339) has the molecular formula C18H20F3N7O4 and a molecular weight of 455.40 g/mol. Its IUPAC name is N-[(3,4-dihydroxyoxan-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound NameN-[(3,4-dihydroxyoxan-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
PubChem CID171558339
Molecular FormulaC18H20F3N7O4
Molecular Weight455.40 g/mol
Exact Mass455.15
IUPAC NameN-[(3,4-dihydroxyoxan-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
SMILESNc1cncc(C(F)(F)F)n1.O=C(NCC1OCCC(O)C1O)c1ncc2cc[nH]c2n1
InChIInChI=1S/C13H16N4O4.C5H4F3N3/c18-8-2-4-21-9(10(8)19)6-16-13(20)12-15-5-7-1-3-14-11(7)17-12;6-5(7,8)3-1-10-2-4(9)11-3/h1,3,5,8-10,18-19H,2,4,6H2,(H,16,20)(H,14,15,17);1-2H,(H2,9,11)
InChIKeyVSTADSNSSGSBCP-UHFFFAOYSA-N
XLogP0.28
TPSA172.16 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 50.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-3-carboxamide
CID 171556801
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1H-benzimidazole-2-carboxamide
CID 171557062
N-[(3,4-dihydroxyoxan-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-3-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171557069
N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 171557347
N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-3-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171557710
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 171557719
N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-3-carboxamide
CID 171557856
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-5-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 176953460
tert-butyl N-[2-[[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)oxan-3-yl]amino]-2-oxoethyl]-N-methylcarbamate
CID 176321799
N-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)oxan-3-yl]-2-(methylamino)acetamide
CID 176321803
ethane;N-[(2S,5R)-5-hydroxy-2-methyloxan-3-yl]-2-(methylamino)acetamide;7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 176998936
N-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)oxan-3-yl]-2-(dimethylamino)acetamide
CID 176999019

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dihydroxyoxan-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of N-[(3,4-dihydroxyoxan-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine (CID 171558339) is N-[(3,4-dihydroxyoxan-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for N-[(3,4-dihydroxyoxan-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for N-[(3,4-dihydroxyoxan-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine is Nc1cncc(C(F)(F)F)n1.O=C(NCC1OCCC(O)C1O)c1ncc2cc[nH]c2n1.
What is the InChIKey of N-[(3,4-dihydroxyoxan-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is VSTADSNSSGSBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4.C5H4F3N3/c18-8-2-4-21-9(10(8)19)6-16-13(20)12-15-5-7-1-3-14-11(7)17-12;6-5(7,8)3-1-10-2-4(9)11-3/h1,3,5,8-10,18-19H,2,4,6H2,(H,16,20)(H,14,15,17);1-2H,(H2,9,11).
What are the key properties of N-[(3,4-dihydroxyoxan-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine?
N-[(3,4-dihydroxyoxan-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 455.40 g/mol, XLogP of 0.28, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dihydroxyoxan-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 171558339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).