4-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-7-fluoro-[1,3]thiazolo[5,4-c]pyridin-4-yl]pyrimidine-4,6-diamine;4-N-[7-fluoro-2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[5,4-c]pyridin-4-yl]pyrimidine-4,6-diamine

C33H38F2N14S2 — CID 160994213

IUPAC4-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-7-fluoro-[1,3]thiazolo[5,4-c]pyridin-4-yl]pyrimidine-4,6-diamine;4-N-[7-fluoro-2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[5,4-c]pyridin-4-yl]pyrimidine-4,6-diamine
SMILESC[C@@H]1C[C@@H](C)CN(c2nc3c(F)cnc(Nc4cc(N)ncn4)c3s2)C1.C[C@H]1CCCN(c2nc3c(F)cnc(Nc4cc(N)ncn4)c3s2)C1
InChIInChI=1S/C17H20FN7S.C16H18FN7S/c1-9-3-10(2)7-25(6-9)17-24-14-11(18)5-20-16(15(14)26-17)23-13-4-12(19)21-8-22-13;1-9-3-2-4-24(7-9)16-23-13-10(17)6-19-15(14(13)25-16)22-12-5-11(18)20-8-21-12/h4-5,8-10H,3,6-7H2,1-2H3,(H3,19,20,21,22,23);5-6,8-9H,2-4,7H2,1H3,(H3,18,19,20,21,22)/t9-,10-;9-/m10/s1
InChIKeyTVALANZBNAGMMD-WAJUHZOZSA-N
MW732.90 g/mol
LogP6.61
Rot. Bonds6

About 4-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-7-fluoro-[1,3]thiazolo[5,4-c]pyridin-4-yl]pyrimidine-4,6-diamine;4-N-[7-fluoro-2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[5,4-c]pyridin-4-yl]pyrimidine-4,6-diamine

4-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-7-fluoro-[1,3]thiazolo[5,4-c]pyridin-4-yl]pyrimidine-4,6-diamine;4-N-[7-fluoro-2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[5,4-c]pyridin-4-yl]pyrimidine-4,6-diamine (PubChem CID 160994213) has the molecular formula C33H38F2N14S2 and a molecular weight of 732.90 g/mol. Its IUPAC name is 4-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-7-fluoro-[1,3]thiazolo[5,4-c]pyridin-4-yl]pyrimidine-4,6-diamine;4-N-[7-fluoro-2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[5,4-c]pyridin-4-yl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-7-fluoro-[1,3]thiazolo[5,4-c]pyridin-4-yl]pyrimidine-4,6-diamine;4-N-[7-fluoro-2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[5,4-c]pyridin-4-yl]pyrimidine-4,6-diamine
PubChem CID160994213
Molecular FormulaC33H38F2N14S2
Molecular Weight732.90 g/mol
Exact Mass732.28
IUPAC Name4-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-7-fluoro-[1,3]thiazolo[5,4-c]pyridin-4-yl]pyrimidine-4,6-diamine;4-N-[7-fluoro-2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[5,4-c]pyridin-4-yl]pyrimidine-4,6-diamine
SMILESC[C@@H]1C[C@@H](C)CN(c2nc3c(F)cnc(Nc4cc(N)ncn4)c3s2)C1.C[C@H]1CCCN(c2nc3c(F)cnc(Nc4cc(N)ncn4)c3s2)C1
InChIInChI=1S/C17H20FN7S.C16H18FN7S/c1-9-3-10(2)7-25(6-9)17-24-14-11(18)5-20-16(15(14)26-17)23-13-4-12(19)21-8-22-13;1-9-3-2-4-24(7-9)16-23-13-10(17)6-19-15(14(13)25-16)22-12-5-11(18)20-8-21-12/h4-5,8-10H,3,6-7H2,1-2H3,(H3,19,20,21,22,23);5-6,8-9H,2-4,7H2,1H3,(H3,18,19,20,21,22)/t9-,10-;9-/m10/s1
InChIKeyTVALANZBNAGMMD-WAJUHZOZSA-N
XLogP6.61
TPSA185.70 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.90
LogP ≤ 56.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 4-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-7-fluoro-[1,3]thiazolo[5,4-c]pyridin-4-yl]pyrimidine-4,6-diamine;4-N-[7-fluoro-2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[5,4-c]pyridin-4-yl]pyrimidine-4,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-7-fluoro-[1,3]thiazolo[5,4-c]pyridin-4-yl]pyrimidine-4,6-diamine;4-N-[7-fluoro-2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[5,4-c]pyridin-4-yl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-7-fluoro-[1,3]thiazolo[5,4-c]pyridin-4-yl]pyrimidine-4,6-diamine;4-N-[7-fluoro-2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[5,4-c]pyridin-4-yl]pyrimidine-4,6-diamine (CID 160994213) is 4-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-7-fluoro-[1,3]thiazolo[5,4-c]pyridin-4-yl]pyrimidine-4,6-diamine;4-N-[7-fluoro-2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[5,4-c]pyridin-4-yl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-7-fluoro-[1,3]thiazolo[5,4-c]pyridin-4-yl]pyrimidine-4,6-diamine;4-N-[7-fluoro-2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[5,4-c]pyridin-4-yl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-7-fluoro-[1,3]thiazolo[5,4-c]pyridin-4-yl]pyrimidine-4,6-diamine;4-N-[7-fluoro-2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[5,4-c]pyridin-4-yl]pyrimidine-4,6-diamine is C[C@@H]1C[C@@H](C)CN(c2nc3c(F)cnc(Nc4cc(N)ncn4)c3s2)C1.C[C@H]1CCCN(c2nc3c(F)cnc(Nc4cc(N)ncn4)c3s2)C1.
What is the InChIKey of 4-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-7-fluoro-[1,3]thiazolo[5,4-c]pyridin-4-yl]pyrimidine-4,6-diamine;4-N-[7-fluoro-2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[5,4-c]pyridin-4-yl]pyrimidine-4,6-diamine?
The InChIKey is TVALANZBNAGMMD-WAJUHZOZSA-N. The full InChI is InChI=1S/C17H20FN7S.C16H18FN7S/c1-9-3-10(2)7-25(6-9)17-24-14-11(18)5-20-16(15(14)26-17)23-13-4-12(19)21-8-22-13;1-9-3-2-4-24(7-9)16-23-13-10(17)6-19-15(14(13)25-16)22-12-5-11(18)20-8-21-12/h4-5,8-10H,3,6-7H2,1-2H3,(H3,19,20,21,22,23);5-6,8-9H,2-4,7H2,1H3,(H3,18,19,20,21,22)/t9-,10-;9-/m10/s1.
What are the key properties of 4-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-7-fluoro-[1,3]thiazolo[5,4-c]pyridin-4-yl]pyrimidine-4,6-diamine;4-N-[7-fluoro-2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[5,4-c]pyridin-4-yl]pyrimidine-4,6-diamine?
4-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-7-fluoro-[1,3]thiazolo[5,4-c]pyridin-4-yl]pyrimidine-4,6-diamine;4-N-[7-fluoro-2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[5,4-c]pyridin-4-yl]pyrimidine-4,6-diamine has a molecular weight of 732.90 g/mol, XLogP of 6.61, 6 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-7-fluoro-[1,3]thiazolo[5,4-c]pyridin-4-yl]pyrimidine-4,6-diamine;4-N-[7-fluoro-2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[5,4-c]pyridin-4-yl]pyrimidine-4,6-diamine is sourced from PubChem (CID 160994213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).