tert-butyl 2-(cyanomethyl)-4-[7-(2-fluoro-3-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C31H42FN7O4 — CID 134325932

IUPACtert-butyl 2-(cyanomethyl)-4-[7-(2-fluoro-3-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCOc1cccc(N2CCc3c(nc(OC[C@@H]4CCCN4C)nc3N3CCN(C(=O)OC(C)(C)C)C(CC#N)C3)C2)c1F
InChIInChI=1S/C31H42FN7O4/c1-31(2,3)43-30(40)39-17-16-38(18-21(39)11-13-33)28-23-12-15-37(25-9-6-10-26(41-5)27(25)32)19-24(23)34-29(35-28)42-20-22-8-7-14-36(22)4/h6,9-10,21-22H,7-8,11-12,14-20H2,1-5H3/t21?,22-/m0/s1
InChIKeyNKYOTPNCGUKUTF-KEKNWZKVSA-N
MW595.72 g/mol
LogP4.00
Rot. Bonds7

About tert-butyl 2-(cyanomethyl)-4-[7-(2-fluoro-3-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 2-(cyanomethyl)-4-[7-(2-fluoro-3-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 134325932) has the molecular formula C31H42FN7O4 and a molecular weight of 595.72 g/mol. Its IUPAC name is tert-butyl 2-(cyanomethyl)-4-[7-(2-fluoro-3-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(cyanomethyl)-4-[7-(2-fluoro-3-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID134325932
Molecular FormulaC31H42FN7O4
Molecular Weight595.72 g/mol
Exact Mass595.33
IUPAC Nametert-butyl 2-(cyanomethyl)-4-[7-(2-fluoro-3-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCOc1cccc(N2CCc3c(nc(OC[C@@H]4CCCN4C)nc3N3CCN(C(=O)OC(C)(C)C)C(CC#N)C3)C2)c1F
InChIInChI=1S/C31H42FN7O4/c1-31(2,3)43-30(40)39-17-16-38(18-21(39)11-13-33)28-23-12-15-37(25-9-6-10-26(41-5)27(25)32)19-24(23)34-29(35-28)42-20-22-8-7-14-36(22)4/h6,9-10,21-22H,7-8,11-12,14-20H2,1-5H3/t21?,22-/m0/s1
InChIKeyNKYOTPNCGUKUTF-KEKNWZKVSA-N
XLogP4.00
TPSA107.29 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.72
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-(cyanomethyl)-4-[7-(2-fluoro-3-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(cyanomethyl)-4-[7-(2-fluoro-3-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-(cyanomethyl)-4-[7-(2-fluoro-3-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 134325932) is tert-butyl 2-(cyanomethyl)-4-[7-(2-fluoro-3-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(cyanomethyl)-4-[7-(2-fluoro-3-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(cyanomethyl)-4-[7-(2-fluoro-3-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is COc1cccc(N2CCc3c(nc(OC[C@@H]4CCCN4C)nc3N3CCN(C(=O)OC(C)(C)C)C(CC#N)C3)C2)c1F.
What is the InChIKey of tert-butyl 2-(cyanomethyl)-4-[7-(2-fluoro-3-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is NKYOTPNCGUKUTF-KEKNWZKVSA-N. The full InChI is InChI=1S/C31H42FN7O4/c1-31(2,3)43-30(40)39-17-16-38(18-21(39)11-13-33)28-23-12-15-37(25-9-6-10-26(41-5)27(25)32)19-24(23)34-29(35-28)42-20-22-8-7-14-36(22)4/h6,9-10,21-22H,7-8,11-12,14-20H2,1-5H3/t21?,22-/m0/s1.
What are the key properties of tert-butyl 2-(cyanomethyl)-4-[7-(2-fluoro-3-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 2-(cyanomethyl)-4-[7-(2-fluoro-3-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 595.72 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(cyanomethyl)-4-[7-(2-fluoro-3-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 134325932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).