1-[6-[1-[[3-[(3R,4S)-3-fluoro-4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

C37H41FN10O5S — CID 170639135

IUPAC1-[6-[1-[[3-[(3R,4S)-3-fluoro-4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(Cc4cccc(S(=O)(=O)N5CC[C@H](Nc6ncc7ccc(=O)n(C)c7n6)[C@H](F)C5)c4)CC3)cc21
InChIInChI=1S/C37H41FN10O5S/c1-44-33(50)9-7-26-20-39-36(42-34(26)44)40-30-12-16-47(22-29(30)38)54(52,53)27-5-3-4-23(18-27)21-46-14-10-24(11-15-46)25-6-8-28-31(19-25)45(2)43-35(28)48-17-13-32(49)41-37(48)51/h3-9,18-20,24,29-30H,10-17,21-22H2,1-2H3,(H,39,40,42)(H,41,49,51)/t29-,30+/m1/s1
InChIKeyQCPZCRJVTUHPJH-IHLOFXLRSA-N
MW756.87 g/mol
LogP3.25
Rot. Bonds8

About 1-[6-[1-[[3-[(3R,4S)-3-fluoro-4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

1-[6-[1-[[3-[(3R,4S)-3-fluoro-4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 170639135) has the molecular formula C37H41FN10O5S and a molecular weight of 756.87 g/mol. Its IUPAC name is 1-[6-[1-[[3-[(3R,4S)-3-fluoro-4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[6-[1-[[3-[(3R,4S)-3-fluoro-4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
PubChem CID170639135
Molecular FormulaC37H41FN10O5S
Molecular Weight756.87 g/mol
Exact Mass756.30
IUPAC Name1-[6-[1-[[3-[(3R,4S)-3-fluoro-4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(Cc4cccc(S(=O)(=O)N5CC[C@H](Nc6ncc7ccc(=O)n(C)c7n6)[C@H](F)C5)c4)CC3)cc21
InChIInChI=1S/C37H41FN10O5S/c1-44-33(50)9-7-26-20-39-36(42-34(26)44)40-30-12-16-47(22-29(30)38)54(52,53)27-5-3-4-23(18-27)21-46-14-10-24(11-15-46)25-6-8-28-31(19-25)45(2)43-35(28)48-17-13-32(49)41-37(48)51/h3-9,18-20,24,29-30H,10-17,21-22H2,1-2H3,(H,39,40,42)(H,41,49,51)/t29-,30+/m1/s1
InChIKeyQCPZCRJVTUHPJH-IHLOFXLRSA-N
XLogP3.25
TPSA167.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.87
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[6-[1-[[3-[(3R,4S)-3-fluoro-4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[[3-[(3R,4S)-3-fluoro-4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[6-[1-[[3-[(3R,4S)-3-fluoro-4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (CID 170639135) is 1-[6-[1-[[3-[(3R,4S)-3-fluoro-4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[6-[1-[[3-[(3R,4S)-3-fluoro-4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[6-[1-[[3-[(3R,4S)-3-fluoro-4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(Cc4cccc(S(=O)(=O)N5CC[C@H](Nc6ncc7ccc(=O)n(C)c7n6)[C@H](F)C5)c4)CC3)cc21.
What is the InChIKey of 1-[6-[1-[[3-[(3R,4S)-3-fluoro-4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
The InChIKey is QCPZCRJVTUHPJH-IHLOFXLRSA-N. The full InChI is InChI=1S/C37H41FN10O5S/c1-44-33(50)9-7-26-20-39-36(42-34(26)44)40-30-12-16-47(22-29(30)38)54(52,53)27-5-3-4-23(18-27)21-46-14-10-24(11-15-46)25-6-8-28-31(19-25)45(2)43-35(28)48-17-13-32(49)41-37(48)51/h3-9,18-20,24,29-30H,10-17,21-22H2,1-2H3,(H,39,40,42)(H,41,49,51)/t29-,30+/m1/s1.
What are the key properties of 1-[6-[1-[[3-[(3R,4S)-3-fluoro-4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
1-[6-[1-[[3-[(3R,4S)-3-fluoro-4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 756.87 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-[[3-[(3R,4S)-3-fluoro-4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 170639135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).