tert-butyl 4-[5-chloro-2-[2-(2-fluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C27H27ClFN7O2 — CID 86716693

IUPACtert-butyl 4-[5-chloro-2-[2-(2-fluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(-c3ccnc(Nc4ccccc4F)c3)nc3cncc(Cl)c23)CC1
InChIInChI=1S/C27H27ClFN7O2/c1-27(2,3)38-26(37)36-12-10-35(11-13-36)25-23-18(28)15-30-16-21(23)33-24(34-25)17-8-9-31-22(14-17)32-20-7-5-4-6-19(20)29/h4-9,14-16H,10-13H2,1-3H3,(H,31,32)
InChIKeyFSOZSQOHNPICOW-UHFFFAOYSA-N
MW536.01 g/mol
LogP5.68
Rot. Bonds4

About tert-butyl 4-[5-chloro-2-[2-(2-fluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[5-chloro-2-[2-(2-fluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 86716693) has the molecular formula C27H27ClFN7O2 and a molecular weight of 536.01 g/mol. Its IUPAC name is tert-butyl 4-[5-chloro-2-[2-(2-fluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-chloro-2-[2-(2-fluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID86716693
Molecular FormulaC27H27ClFN7O2
Molecular Weight536.01 g/mol
Exact Mass535.19
IUPAC Nametert-butyl 4-[5-chloro-2-[2-(2-fluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(-c3ccnc(Nc4ccccc4F)c3)nc3cncc(Cl)c23)CC1
InChIInChI=1S/C27H27ClFN7O2/c1-27(2,3)38-26(37)36-12-10-35(11-13-36)25-23-18(28)15-30-16-21(23)33-24(34-25)17-8-9-31-22(14-17)32-20-7-5-4-6-19(20)29/h4-9,14-16H,10-13H2,1-3H3,(H,31,32)
InChIKeyFSOZSQOHNPICOW-UHFFFAOYSA-N
XLogP5.68
TPSA96.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.01
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-chloro-2-[2-(2-fluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-chloro-2-[2-(2-fluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 86716693) is tert-butyl 4-[5-chloro-2-[2-(2-fluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-chloro-2-[2-(2-fluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-chloro-2-[2-(2-fluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(-c3ccnc(Nc4ccccc4F)c3)nc3cncc(Cl)c23)CC1.
What is the InChIKey of tert-butyl 4-[5-chloro-2-[2-(2-fluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is FSOZSQOHNPICOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN7O2/c1-27(2,3)38-26(37)36-12-10-35(11-13-36)25-23-18(28)15-30-16-21(23)33-24(34-25)17-8-9-31-22(14-17)32-20-7-5-4-6-19(20)29/h4-9,14-16H,10-13H2,1-3H3,(H,31,32).
What are the key properties of tert-butyl 4-[5-chloro-2-[2-(2-fluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-chloro-2-[2-(2-fluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 536.01 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-chloro-2-[2-(2-fluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 86716693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).