[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone

C24H31F3N8O2 — CID 66677396

IUPAC[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)N5CCN(C)CC5)C4)c3C2)cc1C(F)(F)F
InChIInChI=1S/C24H31F3N8O2/c1-32-7-9-33(10-8-32)23(36)35-5-3-16(13-35)31-21-18-14-34(6-4-20(18)29-15-30-21)17-11-19(24(25,26)27)22(37-2)28-12-17/h11-12,15-16H,3-10,13-14H2,1-2H3,(H,29,30,31)/t16-/m0/s1
InChIKeyGWDWBUUXNOTVJQ-INIZCTEOSA-N
MW520.56 g/mol
LogP2.32
Rot. Bonds4

About [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone

[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 66677396) has the molecular formula C24H31F3N8O2 and a molecular weight of 520.56 g/mol. Its IUPAC name is [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID66677396
Molecular FormulaC24H31F3N8O2
Molecular Weight520.56 g/mol
Exact Mass520.25
IUPAC Name[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)N5CCN(C)CC5)C4)c3C2)cc1C(F)(F)F
InChIInChI=1S/C24H31F3N8O2/c1-32-7-9-33(10-8-32)23(36)35-5-3-16(13-35)31-21-18-14-34(6-4-20(18)29-15-30-21)17-11-19(24(25,26)27)22(37-2)28-12-17/h11-12,15-16H,3-10,13-14H2,1-2H3,(H,29,30,31)/t16-/m0/s1
InChIKeyGWDWBUUXNOTVJQ-INIZCTEOSA-N
XLogP2.32
TPSA89.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone (CID 66677396) is [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone is COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)N5CCN(C)CC5)C4)c3C2)cc1C(F)(F)F.
What is the InChIKey of [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is GWDWBUUXNOTVJQ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H31F3N8O2/c1-32-7-9-33(10-8-32)23(36)35-5-3-16(13-35)31-21-18-14-34(6-4-20(18)29-15-30-21)17-11-19(24(25,26)27)22(37-2)28-12-17/h11-12,15-16H,3-10,13-14H2,1-2H3,(H,29,30,31)/t16-/m0/s1.
What are the key properties of [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone?
[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 520.56 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 66677396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).