3-[2-[4-[[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methyl]piperidin-1-yl]-4-pyridinyl]piperidine-2,6-dione

C34H40F3N9O3 — CID 166112686

IUPAC3-[2-[4-[[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methyl]piperidin-1-yl]-4-pyridinyl]piperidine-2,6-dione
SMILESCOc1ncc(N2CCc3ncnc(N[C@H]4CCN(CC5CCN(c6cc(C7CCC(=O)NC7=O)ccn6)CC5)C4)c3C2)cc1C(F)(F)F
InChIInChI=1S/C34H40F3N9O3/c1-49-33-27(34(35,36)37)15-24(16-39-33)46-13-8-28-26(19-46)31(41-20-40-28)42-23-7-10-44(18-23)17-21-5-11-45(12-6-21)29-14-22(4-9-38-29)25-2-3-30(47)43-32(25)48/h4,9,14-16,20-21,23,25H,2-3,5-8,10-13,17-19H2,1H3,(H,40,41,42)(H,43,47,48)/t23-,25?/m0/s1
InChIKeyNEQIWCUBDOKTBZ-LFQPHHBNSA-N
MW679.75 g/mol
LogP3.78
Rot. Bonds8

About 3-[2-[4-[[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methyl]piperidin-1-yl]-4-pyridinyl]piperidine-2,6-dione

3-[2-[4-[[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methyl]piperidin-1-yl]-4-pyridinyl]piperidine-2,6-dione (PubChem CID 166112686) has the molecular formula C34H40F3N9O3 and a molecular weight of 679.75 g/mol. Its IUPAC name is 3-[2-[4-[[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methyl]piperidin-1-yl]-4-pyridinyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[2-[4-[[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methyl]piperidin-1-yl]-4-pyridinyl]piperidine-2,6-dione
PubChem CID166112686
Molecular FormulaC34H40F3N9O3
Molecular Weight679.75 g/mol
Exact Mass679.32
IUPAC Name3-[2-[4-[[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methyl]piperidin-1-yl]-4-pyridinyl]piperidine-2,6-dione
SMILESCOc1ncc(N2CCc3ncnc(N[C@H]4CCN(CC5CCN(c6cc(C7CCC(=O)NC7=O)ccn6)CC5)C4)c3C2)cc1C(F)(F)F
InChIInChI=1S/C34H40F3N9O3/c1-49-33-27(34(35,36)37)15-24(16-39-33)46-13-8-28-26(19-46)31(41-20-40-28)42-23-7-10-44(18-23)17-21-5-11-45(12-6-21)29-14-22(4-9-38-29)25-2-3-30(47)43-32(25)48/h4,9,14-16,20-21,23,25H,2-3,5-8,10-13,17-19H2,1H3,(H,40,41,42)(H,43,47,48)/t23-,25?/m0/s1
InChIKeyNEQIWCUBDOKTBZ-LFQPHHBNSA-N
XLogP3.78
TPSA128.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.75
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[2-[4-[[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methyl]piperidin-1-yl]-4-pyridinyl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methyl]piperidin-1-yl]-4-pyridinyl]piperidine-2,6-dione?
The IUPAC name of 3-[2-[4-[[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methyl]piperidin-1-yl]-4-pyridinyl]piperidine-2,6-dione (CID 166112686) is 3-[2-[4-[[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methyl]piperidin-1-yl]-4-pyridinyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[2-[4-[[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methyl]piperidin-1-yl]-4-pyridinyl]piperidine-2,6-dione?
The canonical SMILES for 3-[2-[4-[[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methyl]piperidin-1-yl]-4-pyridinyl]piperidine-2,6-dione is COc1ncc(N2CCc3ncnc(N[C@H]4CCN(CC5CCN(c6cc(C7CCC(=O)NC7=O)ccn6)CC5)C4)c3C2)cc1C(F)(F)F.
What is the InChIKey of 3-[2-[4-[[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methyl]piperidin-1-yl]-4-pyridinyl]piperidine-2,6-dione?
The InChIKey is NEQIWCUBDOKTBZ-LFQPHHBNSA-N. The full InChI is InChI=1S/C34H40F3N9O3/c1-49-33-27(34(35,36)37)15-24(16-39-33)46-13-8-28-26(19-46)31(41-20-40-28)42-23-7-10-44(18-23)17-21-5-11-45(12-6-21)29-14-22(4-9-38-29)25-2-3-30(47)43-32(25)48/h4,9,14-16,20-21,23,25H,2-3,5-8,10-13,17-19H2,1H3,(H,40,41,42)(H,43,47,48)/t23-,25?/m0/s1.
What are the key properties of 3-[2-[4-[[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methyl]piperidin-1-yl]-4-pyridinyl]piperidine-2,6-dione?
3-[2-[4-[[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methyl]piperidin-1-yl]-4-pyridinyl]piperidine-2,6-dione has a molecular weight of 679.75 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methyl]piperidin-1-yl]-4-pyridinyl]piperidine-2,6-dione is sourced from PubChem (CID 166112686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).