2-[4-[2-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2,2,2-trifluoroacetic acid

C34H38F3N7O5 — CID 134325733

IUPAC2-[4-[2-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](O)CN3C)nc3c2CCN(c2cccc4ccccc24)C3)CC1CC#N.O=C(O)C(F)(F)F
InChIInChI=1S/C32H37N7O3.C2HF3O2/c1-3-30(41)39-16-15-38(18-23(39)11-13-33)31-27-12-14-37(29-10-6-8-22-7-4-5-9-26(22)29)20-28(27)34-32(35-31)42-21-24-17-25(40)19-36(24)2;3-2(4,5)1(6)7/h3-10,23-25,40H,1,11-12,14-21H2,2H3;(H,6,7)/t23?,24-,25+;/m0./s1
InChIKeyYWTMMKYYHAPBDW-FGJUHDGWSA-N
MW681.72 g/mol
LogP3.39
Rot. Bonds7

About 2-[4-[2-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2,2,2-trifluoroacetic acid

2-[4-[2-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2,2,2-trifluoroacetic acid (PubChem CID 134325733) has the molecular formula C34H38F3N7O5 and a molecular weight of 681.72 g/mol. Its IUPAC name is 2-[4-[2-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[2-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2,2,2-trifluoroacetic acid
PubChem CID134325733
Molecular FormulaC34H38F3N7O5
Molecular Weight681.72 g/mol
Exact Mass681.29
IUPAC Name2-[4-[2-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](O)CN3C)nc3c2CCN(c2cccc4ccccc24)C3)CC1CC#N.O=C(O)C(F)(F)F
InChIInChI=1S/C32H37N7O3.C2HF3O2/c1-3-30(41)39-16-15-38(18-23(39)11-13-33)31-27-12-14-37(29-10-6-8-22-7-4-5-9-26(22)29)20-28(27)34-32(35-31)42-21-24-17-25(40)19-36(24)2;3-2(4,5)1(6)7/h3-10,23-25,40H,1,11-12,14-21H2,2H3;(H,6,7)/t23?,24-,25+;/m0./s1
InChIKeyYWTMMKYYHAPBDW-FGJUHDGWSA-N
XLogP3.39
TPSA146.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.72
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[2-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2,2,2-trifluoroacetic acid (CID 134325733) is 2-[4-[2-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[2-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[2-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2,2,2-trifluoroacetic acid is C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](O)CN3C)nc3c2CCN(c2cccc4ccccc24)C3)CC1CC#N.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[2-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is YWTMMKYYHAPBDW-FGJUHDGWSA-N. The full InChI is InChI=1S/C32H37N7O3.C2HF3O2/c1-3-30(41)39-16-15-38(18-23(39)11-13-33)31-27-12-14-37(29-10-6-8-22-7-4-5-9-26(22)29)20-28(27)34-32(35-31)42-21-24-17-25(40)19-36(24)2;3-2(4,5)1(6)7/h3-10,23-25,40H,1,11-12,14-21H2,2H3;(H,6,7)/t23?,24-,25+;/m0./s1.
What are the key properties of 2-[4-[2-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2,2,2-trifluoroacetic acid?
2-[4-[2-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 681.72 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134325733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).