butane;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;propanenitrile

C38H53N7O2 — CID 164925282

IUPACbutane;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;propanenitrile
SMILESC=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)CC1.CCC#N.CCCC
InChIInChI=1S/C31H38N6O2.C4H10.C3H5N/c1-4-28(38)35-16-18-36(19-17-35)30-25-13-15-37(27-12-6-10-23-9-5-8-22(2)29(23)27)20-26(25)32-31(33-30)39-21-24-11-7-14-34(24)3;1-3-4-2;1-2-3-4/h4-6,8-10,12,24H,1,7,11,13-21H2,2-3H3;3-4H2,1-2H3;2H2,1H3
InChIKeyMYDMPQQWUDGASR-UHFFFAOYSA-N
MW639.89 g/mol
LogP6.53
Rot. Bonds7

About butane;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;propanenitrile

butane;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;propanenitrile (PubChem CID 164925282) has the molecular formula C38H53N7O2 and a molecular weight of 639.89 g/mol. Its IUPAC name is butane;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;propanenitrile.

Molecular Properties

Compound Namebutane;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;propanenitrile
PubChem CID164925282
Molecular FormulaC38H53N7O2
Molecular Weight639.89 g/mol
Exact Mass639.43
IUPAC Namebutane;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;propanenitrile
SMILESC=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)CC1.CCC#N.CCCC
InChIInChI=1S/C31H38N6O2.C4H10.C3H5N/c1-4-28(38)35-16-18-36(19-17-35)30-25-13-15-37(27-12-6-10-23-9-5-8-22(2)29(23)27)20-26(25)32-31(33-30)39-21-24-11-7-14-34(24)3;1-3-4-2;1-2-3-4/h4-6,8-10,12,24H,1,7,11,13-21H2,2-3H3;3-4H2,1-2H3;2H2,1H3
InChIKeyMYDMPQQWUDGASR-UHFFFAOYSA-N
XLogP6.53
TPSA88.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.89
LogP ≤ 56.53
H-Bond Donors ≤ 50
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 butane;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;propanenitrile?
The IUPAC name of butane;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;propanenitrile (CID 164925282) is butane;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;propanenitrile.
What is the SMILES notation for butane;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;propanenitrile?
The canonical SMILES for butane;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;propanenitrile is C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)CC1.CCC#N.CCCC.
What is the InChIKey of butane;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;propanenitrile?
The InChIKey is MYDMPQQWUDGASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O2.C4H10.C3H5N/c1-4-28(38)35-16-18-36(19-17-35)30-25-13-15-37(27-12-6-10-23-9-5-8-22(2)29(23)27)20-26(25)32-31(33-30)39-21-24-11-7-14-34(24)3;1-3-4-2;1-2-3-4/h4-6,8-10,12,24H,1,7,11,13-21H2,2-3H3;3-4H2,1-2H3;2H2,1H3.
What are the key properties of butane;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;propanenitrile?
butane;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;propanenitrile has a molecular weight of 639.89 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;propanenitrile is sourced from PubChem (CID 164925282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).