1-[4-[2-[2-(3,3-difluoropyrrolidin-1-yl)ethylamino]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C30H35F2N7O2 — CID 155068217

IUPAC1-[4-[2-[2-(3,3-difluoropyrrolidin-1-yl)ethylamino]-7-(3-hydroxynaphthalen-1-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(NCCN3CCC(F)(F)C3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1
InChIInChI=1S/C30H35F2N7O2/c1-2-27(41)37-13-15-38(16-14-37)28-24-7-10-39(26-18-22(40)17-21-5-3-4-6-23(21)26)19-25(24)34-29(35-28)33-9-12-36-11-8-30(31,32)20-36/h2-6,17-18,40H,1,7-16,19-20H2,(H,33,34,35)
InChIKeyUJLCLNHMCBVEFA-UHFFFAOYSA-N
MW563.65 g/mol
LogP3.49
Rot. Bonds7

About 1-[4-[2-[2-(3,3-difluoropyrrolidin-1-yl)ethylamino]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2-[2-(3,3-difluoropyrrolidin-1-yl)ethylamino]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 155068217) has the molecular formula C30H35F2N7O2 and a molecular weight of 563.65 g/mol. Its IUPAC name is 1-[4-[2-[2-(3,3-difluoropyrrolidin-1-yl)ethylamino]-7-(3-hydroxynaphthalen-1-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-[2-(3,3-difluoropyrrolidin-1-yl)ethylamino]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID155068217
Molecular FormulaC30H35F2N7O2
Molecular Weight563.65 g/mol
Exact Mass563.28
IUPAC Name1-[4-[2-[2-(3,3-difluoropyrrolidin-1-yl)ethylamino]-7-(3-hydroxynaphthalen-1-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(NCCN3CCC(F)(F)C3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1
InChIInChI=1S/C30H35F2N7O2/c1-2-27(41)37-13-15-38(16-14-37)28-24-7-10-39(26-18-22(40)17-21-5-3-4-6-23(21)26)19-25(24)34-29(35-28)33-9-12-36-11-8-30(31,32)20-36/h2-6,17-18,40H,1,7-16,19-20H2,(H,33,34,35)
InChIKeyUJLCLNHMCBVEFA-UHFFFAOYSA-N
XLogP3.49
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.65
LogP ≤ 53.49
H-Bond Donors ≤ 52
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-[2-(3,3-difluoropyrrolidin-1-yl)ethylamino]-7-(3-hydroxynaphthalen-1-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-[2-(3,3-difluoropyrrolidin-1-yl)ethylamino]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 155068217) is 1-[4-[2-[2-(3,3-difluoropyrrolidin-1-yl)ethylamino]-7-(3-hydroxynaphthalen-1-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-[2-(3,3-difluoropyrrolidin-1-yl)ethylamino]-7-(3-hydroxynaphthalen-1-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-[2-(3,3-difluoropyrrolidin-1-yl)ethylamino]-7-(3-hydroxynaphthalen-1-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(NCCN3CCC(F)(F)C3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.
What is the InChIKey of 1-[4-[2-[2-(3,3-difluoropyrrolidin-1-yl)ethylamino]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is UJLCLNHMCBVEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N7O2/c1-2-27(41)37-13-15-38(16-14-37)28-24-7-10-39(26-18-22(40)17-21-5-3-4-6-23(21)26)19-25(24)34-29(35-28)33-9-12-36-11-8-30(31,32)20-36/h2-6,17-18,40H,1,7-16,19-20H2,(H,33,34,35).
What are the key properties of 1-[4-[2-[2-(3,3-difluoropyrrolidin-1-yl)ethylamino]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[2-[2-(3,3-difluoropyrrolidin-1-yl)ethylamino]-7-(3-hydroxynaphthalen-1-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 563.65 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-(3,3-difluoropyrrolidin-1-yl)ethylamino]-7-(3-hydroxynaphthalen-1-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 155068217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).