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

C33H43FN6O3 — CID 134335898

IUPACtert-butyl 4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1cc(N2CCc3c(nc(OC[C@@H]4C[C@@H](F)CN4C)nc3N3CCN(C(=O)OC(C)(C)C)CC3)C2)c2ccccc2c1
InChIInChI=1S/C33H43FN6O3/c1-22-16-23-8-6-7-9-26(23)29(17-22)40-11-10-27-28(20-40)35-31(42-21-25-18-24(34)19-37(25)5)36-30(27)38-12-14-39(15-13-38)32(41)43-33(2,3)4/h6-9,16-17,24-25H,10-15,18-21H2,1-5H3/t24-,25+/m1/s1
InChIKeyCCDZIHOAVMEOIH-RPBOFIJWSA-N
MW590.74 g/mol
LogP4.98
Rot. Bonds5

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

tert-butyl 4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 134335898) has the molecular formula C33H43FN6O3 and a molecular weight of 590.74 g/mol. Its IUPAC name is tert-butyl 4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID134335898
Molecular FormulaC33H43FN6O3
Molecular Weight590.74 g/mol
Exact Mass590.34
IUPAC Nametert-butyl 4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1cc(N2CCc3c(nc(OC[C@@H]4C[C@@H](F)CN4C)nc3N3CCN(C(=O)OC(C)(C)C)CC3)C2)c2ccccc2c1
InChIInChI=1S/C33H43FN6O3/c1-22-16-23-8-6-7-9-26(23)29(17-22)40-11-10-27-28(20-40)35-31(42-21-25-18-24(34)19-37(25)5)36-30(27)38-12-14-39(15-13-38)32(41)43-33(2,3)4/h6-9,16-17,24-25H,10-15,18-21H2,1-5H3/t24-,25+/m1/s1
InChIKeyCCDZIHOAVMEOIH-RPBOFIJWSA-N
XLogP4.98
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.74
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 134335898) is tert-butyl 4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is Cc1cc(N2CCc3c(nc(OC[C@@H]4C[C@@H](F)CN4C)nc3N3CCN(C(=O)OC(C)(C)C)CC3)C2)c2ccccc2c1.
What is the InChIKey of tert-butyl 4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is CCDZIHOAVMEOIH-RPBOFIJWSA-N. The full InChI is InChI=1S/C33H43FN6O3/c1-22-16-23-8-6-7-9-26(23)29(17-22)40-11-10-27-28(20-40)35-31(42-21-25-18-24(34)19-37(25)5)36-30(27)38-12-14-39(15-13-38)32(41)43-33(2,3)4/h6-9,16-17,24-25H,10-15,18-21H2,1-5H3/t24-,25+/m1/s1.
What are the key properties of tert-butyl 4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 590.74 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 134335898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).