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

C29H38ClF3N6O3 — CID 134340184

IUPACtert-butyl 4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCN1CCC[C@@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)n1)CCN(c1cccc(Cl)c1C(F)(F)F)C2
InChIInChI=1S/C29H38ClF3N6O3/c1-28(2,3)42-27(40)38-15-13-37(14-16-38)25-20-10-12-39(23-9-5-8-21(30)24(23)29(31,32)33)17-22(20)34-26(35-25)41-18-19-7-6-11-36(19)4/h5,8-9,19H,6-7,10-18H2,1-4H3/t19-/m1/s1
InChIKeyYNZTYNHFUBIFSH-LJQANCHMSA-N
MW611.11 g/mol
LogP5.24
Rot. Bonds5

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

tert-butyl 4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 134340184) has the molecular formula C29H38ClF3N6O3 and a molecular weight of 611.11 g/mol. Its IUPAC name is tert-butyl 4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID134340184
Molecular FormulaC29H38ClF3N6O3
Molecular Weight611.11 g/mol
Exact Mass610.26
IUPAC Nametert-butyl 4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCN1CCC[C@@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)n1)CCN(c1cccc(Cl)c1C(F)(F)F)C2
InChIInChI=1S/C29H38ClF3N6O3/c1-28(2,3)42-27(40)38-15-13-37(14-16-38)25-20-10-12-39(23-9-5-8-21(30)24(23)29(31,32)33)17-22(20)34-26(35-25)41-18-19-7-6-11-36(19)4/h5,8-9,19H,6-7,10-18H2,1-4H3/t19-/m1/s1
InChIKeyYNZTYNHFUBIFSH-LJQANCHMSA-N
XLogP5.24
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.11
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2R)-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 4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 134340184) is tert-butyl 4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2R)-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 4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2R)-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 4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CN1CCC[C@@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)n1)CCN(c1cccc(Cl)c1C(F)(F)F)C2.
What is the InChIKey of tert-butyl 4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is YNZTYNHFUBIFSH-LJQANCHMSA-N. The full InChI is InChI=1S/C29H38ClF3N6O3/c1-28(2,3)42-27(40)38-15-13-37(14-16-38)25-20-10-12-39(23-9-5-8-21(30)24(23)29(31,32)33)17-22(20)34-26(35-25)41-18-19-7-6-11-36(19)4/h5,8-9,19H,6-7,10-18H2,1-4H3/t19-/m1/s1.
What are the key properties of tert-butyl 4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 611.11 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 134340184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).