1-[4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C29H36F2N8O2 — CID 134326532

IUPAC1-[4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCC3CC(F)(F)CN3C)nc3c2CCN(c2c(C)c(C)cc4[nH]ncc24)C3)CC1
InChIInChI=1S/C29H36F2N8O2/c1-5-25(40)37-8-10-38(11-9-37)27-21-6-7-39(26-19(3)18(2)12-23-22(26)14-32-35-23)15-24(21)33-28(34-27)41-16-20-13-29(30,31)17-36(20)4/h5,12,14,20H,1,6-11,13,15-17H2,2-4H3,(H,32,35)
InChIKeyPZRKRTHHWYQIMV-UHFFFAOYSA-N
MW566.66 g/mol
LogP3.09
Rot. Bonds6

About 1-[4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 134326532) has the molecular formula C29H36F2N8O2 and a molecular weight of 566.66 g/mol. Its IUPAC name is 1-[4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID134326532
Molecular FormulaC29H36F2N8O2
Molecular Weight566.66 g/mol
Exact Mass566.29
IUPAC Name1-[4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCC3CC(F)(F)CN3C)nc3c2CCN(c2c(C)c(C)cc4[nH]ncc24)C3)CC1
InChIInChI=1S/C29H36F2N8O2/c1-5-25(40)37-8-10-38(11-9-37)27-21-6-7-39(26-19(3)18(2)12-23-22(26)14-32-35-23)15-24(21)33-28(34-27)41-16-20-13-29(30,31)17-36(20)4/h5,12,14,20H,1,6-11,13,15-17H2,2-4H3,(H,32,35)
InChIKeyPZRKRTHHWYQIMV-UHFFFAOYSA-N
XLogP3.09
TPSA93.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 134326532) is 1-[4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCC3CC(F)(F)CN3C)nc3c2CCN(c2c(C)c(C)cc4[nH]ncc24)C3)CC1.
What is the InChIKey of 1-[4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is PZRKRTHHWYQIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N8O2/c1-5-25(40)37-8-10-38(11-9-37)27-21-6-7-39(26-19(3)18(2)12-23-22(26)14-32-35-23)15-24(21)33-28(34-27)41-16-20-13-29(30,31)17-36(20)4/h5,12,14,20H,1,6-11,13,15-17H2,2-4H3,(H,32,35).
What are the key properties of 1-[4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 566.66 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 134326532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).