2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile

C34H39FN6O3 — CID 146380159

IUPAC2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)/C=C/CF)C(CC#N)C3)n1)CCC(c1cc(O)cc3ccccc13)C2
InChIInChI=1S/C34H39FN6O3/c1-39-15-5-7-26(39)22-44-34-37-31-19-24(30-20-27(42)18-23-6-2-3-8-28(23)30)10-11-29(31)33(38-34)40-16-17-41(25(21-40)12-14-36)32(43)9-4-13-35/h2-4,6,8-9,18,20,24-26,42H,5,7,10-13,15-17,19,21-22H2,1H3/b9-4+/t24?,25?,26-/m0/s1
InChIKeyJEYGGHWZWIBUNP-HXKVAWHMSA-N
MW598.72 g/mol
LogP4.54
Rot. Bonds8

About 2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile

2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 146380159) has the molecular formula C34H39FN6O3 and a molecular weight of 598.72 g/mol. Its IUPAC name is 2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID146380159
Molecular FormulaC34H39FN6O3
Molecular Weight598.72 g/mol
Exact Mass598.31
IUPAC Name2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)/C=C/CF)C(CC#N)C3)n1)CCC(c1cc(O)cc3ccccc13)C2
InChIInChI=1S/C34H39FN6O3/c1-39-15-5-7-26(39)22-44-34-37-31-19-24(30-20-27(42)18-23-6-2-3-8-28(23)30)10-11-29(31)33(38-34)40-16-17-41(25(21-40)12-14-36)32(43)9-4-13-35/h2-4,6,8-9,18,20,24-26,42H,5,7,10-13,15-17,19,21-22H2,1H3/b9-4+/t24?,25?,26-/m0/s1
InChIKeyJEYGGHWZWIBUNP-HXKVAWHMSA-N
XLogP4.54
TPSA105.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.72
LogP ≤ 54.54
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 2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile (CID 146380159) is 2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile is CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)/C=C/CF)C(CC#N)C3)n1)CCC(c1cc(O)cc3ccccc13)C2.
What is the InChIKey of 2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is JEYGGHWZWIBUNP-HXKVAWHMSA-N. The full InChI is InChI=1S/C34H39FN6O3/c1-39-15-5-7-26(39)22-44-34-37-31-19-24(30-20-27(42)18-23-6-2-3-8-28(23)30)10-11-29(31)33(38-34)40-16-17-41(25(21-40)12-14-36)32(43)9-4-13-35/h2-4,6,8-9,18,20,24-26,42H,5,7,10-13,15-17,19,21-22H2,1H3/b9-4+/t24?,25?,26-/m0/s1.
What are the key properties of 2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile?
2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 598.72 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 146380159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).