7-amino-N-[2-(3-amino-4-methoxypyrrolidin-1-yl)-5,5-difluoro-7,8-dihydro-6H-quinolin-6-yl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide

C22H25F2N7O2S — CID 172539779

IUPAC7-amino-N-[2-(3-amino-4-methoxypyrrolidin-1-yl)-5,5-difluoro-7,8-dihydro-6H-quinolin-6-yl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide
SMILESCOC1CN(c2ccc3c(n2)CCC(NC(=O)c2sc4nc(C)cnc4c2N)C3(F)F)CC1N
InChIInChI=1S/C22H25F2N7O2S/c1-10-7-27-18-17(26)19(34-21(18)28-10)20(32)30-15-5-4-13-11(22(15,23)24)3-6-16(29-13)31-8-12(25)14(9-31)33-2/h3,6-7,12,14-15H,4-5,8-9,25-26H2,1-2H3,(H,30,32)
InChIKeyNYFNITPPGBMRKE-UHFFFAOYSA-N
MW489.55 g/mol
LogP1.98
Rot. Bonds4

About 7-amino-N-[2-(3-amino-4-methoxypyrrolidin-1-yl)-5,5-difluoro-7,8-dihydro-6H-quinolin-6-yl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide

7-amino-N-[2-(3-amino-4-methoxypyrrolidin-1-yl)-5,5-difluoro-7,8-dihydro-6H-quinolin-6-yl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide (PubChem CID 172539779) has the molecular formula C22H25F2N7O2S and a molecular weight of 489.55 g/mol. Its IUPAC name is 7-amino-N-[2-(3-amino-4-methoxypyrrolidin-1-yl)-5,5-difluoro-7,8-dihydro-6H-quinolin-6-yl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide.

Molecular Properties

Compound Name7-amino-N-[2-(3-amino-4-methoxypyrrolidin-1-yl)-5,5-difluoro-7,8-dihydro-6H-quinolin-6-yl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide
PubChem CID172539779
Molecular FormulaC22H25F2N7O2S
Molecular Weight489.55 g/mol
Exact Mass489.18
IUPAC Name7-amino-N-[2-(3-amino-4-methoxypyrrolidin-1-yl)-5,5-difluoro-7,8-dihydro-6H-quinolin-6-yl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide
SMILESCOC1CN(c2ccc3c(n2)CCC(NC(=O)c2sc4nc(C)cnc4c2N)C3(F)F)CC1N
InChIInChI=1S/C22H25F2N7O2S/c1-10-7-27-18-17(26)19(34-21(18)28-10)20(32)30-15-5-4-13-11(22(15,23)24)3-6-16(29-13)31-8-12(25)14(9-31)33-2/h3,6-7,12,14-15H,4-5,8-9,25-26H2,1-2H3,(H,30,32)
InChIKeyNYFNITPPGBMRKE-UHFFFAOYSA-N
XLogP1.98
TPSA132.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-amino-N-[2-(3-amino-4-methoxypyrrolidin-1-yl)-5,5-difluoro-7,8-dihydro-6H-quinolin-6-yl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide?
The IUPAC name of 7-amino-N-[2-(3-amino-4-methoxypyrrolidin-1-yl)-5,5-difluoro-7,8-dihydro-6H-quinolin-6-yl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide (CID 172539779) is 7-amino-N-[2-(3-amino-4-methoxypyrrolidin-1-yl)-5,5-difluoro-7,8-dihydro-6H-quinolin-6-yl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide.
What is the SMILES notation for 7-amino-N-[2-(3-amino-4-methoxypyrrolidin-1-yl)-5,5-difluoro-7,8-dihydro-6H-quinolin-6-yl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide?
The canonical SMILES for 7-amino-N-[2-(3-amino-4-methoxypyrrolidin-1-yl)-5,5-difluoro-7,8-dihydro-6H-quinolin-6-yl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide is COC1CN(c2ccc3c(n2)CCC(NC(=O)c2sc4nc(C)cnc4c2N)C3(F)F)CC1N.
What is the InChIKey of 7-amino-N-[2-(3-amino-4-methoxypyrrolidin-1-yl)-5,5-difluoro-7,8-dihydro-6H-quinolin-6-yl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide?
The InChIKey is NYFNITPPGBMRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N7O2S/c1-10-7-27-18-17(26)19(34-21(18)28-10)20(32)30-15-5-4-13-11(22(15,23)24)3-6-16(29-13)31-8-12(25)14(9-31)33-2/h3,6-7,12,14-15H,4-5,8-9,25-26H2,1-2H3,(H,30,32).
What are the key properties of 7-amino-N-[2-(3-amino-4-methoxypyrrolidin-1-yl)-5,5-difluoro-7,8-dihydro-6H-quinolin-6-yl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide?
7-amino-N-[2-(3-amino-4-methoxypyrrolidin-1-yl)-5,5-difluoro-7,8-dihydro-6H-quinolin-6-yl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide has a molecular weight of 489.55 g/mol, XLogP of 1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-[2-(3-amino-4-methoxypyrrolidin-1-yl)-5,5-difluoro-7,8-dihydro-6H-quinolin-6-yl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide is sourced from PubChem (CID 172539779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).