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

C30H37F2N7O2 — CID 134325865

IUPAC1-[4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(5,6-dimethyl-1H-indol-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]ccc24)C3)CC1
InChIInChI=1S/C30H37F2N7O2/c1-5-26(40)37-10-12-38(13-11-37)28-23-7-9-39(27-20(3)19(2)14-24-22(27)6-8-33-24)16-25(23)34-29(35-28)41-17-21-15-30(31,32)18-36(21)4/h5-6,8,14,21,33H,1,7,9-13,15-18H2,2-4H3
InChIKeyRLGUOGWHHGEBNV-UHFFFAOYSA-N
MW565.67 g/mol
LogP3.69
Rot. Bonds6

About 1-[4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(5,6-dimethyl-1H-indol-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-indol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 134325865) has the molecular formula C30H37F2N7O2 and a molecular weight of 565.67 g/mol. Its IUPAC name is 1-[4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(5,6-dimethyl-1H-indol-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-indol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID134325865
Molecular FormulaC30H37F2N7O2
Molecular Weight565.67 g/mol
Exact Mass565.30
IUPAC Name1-[4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(5,6-dimethyl-1H-indol-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]ccc24)C3)CC1
InChIInChI=1S/C30H37F2N7O2/c1-5-26(40)37-10-12-38(13-11-37)28-23-7-9-39(27-20(3)19(2)14-24-22(27)6-8-33-24)16-25(23)34-29(35-28)41-17-21-15-30(31,32)18-36(21)4/h5-6,8,14,21,33H,1,7,9-13,15-18H2,2-4H3
InChIKeyRLGUOGWHHGEBNV-UHFFFAOYSA-N
XLogP3.69
TPSA80.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.67
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-indol-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-indol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 134325865) is 1-[4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(5,6-dimethyl-1H-indol-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-indol-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-indol-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]ccc24)C3)CC1.
What is the InChIKey of 1-[4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(5,6-dimethyl-1H-indol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is RLGUOGWHHGEBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N7O2/c1-5-26(40)37-10-12-38(13-11-37)28-23-7-9-39(27-20(3)19(2)14-24-22(27)6-8-33-24)16-25(23)34-29(35-28)41-17-21-15-30(31,32)18-36(21)4/h5-6,8,14,21,33H,1,7,9-13,15-18H2,2-4H3.
What are the key properties of 1-[4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(5,6-dimethyl-1H-indol-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-indol-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 565.67 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-indol-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 134325865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).