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

C32H36FN7O2 — CID 140851295

IUPAC1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OC[C@H]3CCCN3C)nc3c2CCN(c2ccc(F)c4ccccc24)C3)CCN1C(=O)C=C
InChIInChI=1S/C32H36FN7O2/c1-4-30(41)40-17-16-39(19-23(40)18-34-2)31-26-13-15-38(29-12-11-27(33)24-9-5-6-10-25(24)29)20-28(26)35-32(36-31)42-21-22-8-7-14-37(22)3/h4-6,9-12,22-23H,1,7-8,13-21H2,3H3/t22-,23+/m1/s1
InChIKeyKXBJQXUSRUUVRX-PKTZIBPZSA-N
MW569.69 g/mol
LogP3.93
Rot. Bonds7

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

1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 140851295) has the molecular formula C32H36FN7O2 and a molecular weight of 569.69 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID140851295
Molecular FormulaC32H36FN7O2
Molecular Weight569.69 g/mol
Exact Mass569.29
IUPAC Name1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OC[C@H]3CCCN3C)nc3c2CCN(c2ccc(F)c4ccccc24)C3)CCN1C(=O)C=C
InChIInChI=1S/C32H36FN7O2/c1-4-30(41)40-17-16-39(19-23(40)18-34-2)31-26-13-15-38(29-12-11-27(33)24-9-5-6-10-25(24)29)20-28(26)35-32(36-31)42-21-22-8-7-14-37(22)3/h4-6,9-12,22-23H,1,7-8,13-21H2,3H3/t22-,23+/m1/s1
InChIKeyKXBJQXUSRUUVRX-PKTZIBPZSA-N
XLogP3.93
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.69
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 140851295) is 1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@H]3CCCN3C)nc3c2CCN(c2ccc(F)c4ccccc24)C3)CCN1C(=O)C=C.
What is the InChIKey of 1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is KXBJQXUSRUUVRX-PKTZIBPZSA-N. The full InChI is InChI=1S/C32H36FN7O2/c1-4-30(41)40-17-16-39(19-23(40)18-34-2)31-26-13-15-38(29-12-11-27(33)24-9-5-6-10-25(24)29)20-28(26)35-32(36-31)42-21-22-8-7-14-37(22)3/h4-6,9-12,22-23H,1,7-8,13-21H2,3H3/t22-,23+/m1/s1.
What are the key properties of 1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?
1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 569.69 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 140851295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).