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

C30H32FN7O2 — CID 86716694

IUPACtert-butyl 4-[5-cyclopropyl-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(C4CC4)c23)CC1
InChIInChI=1S/C30H32FN7O2/c1-30(2,3)40-29(39)38-14-12-37(13-15-38)28-26-21(19-8-9-19)17-32-18-24(26)35-27(36-28)20-10-11-33-25(16-20)34-23-7-5-4-6-22(23)31/h4-7,10-11,16-19H,8-9,12-15H2,1-3H3,(H,33,34)
InChIKeyFRVQREANOYOHFX-UHFFFAOYSA-N
MW541.63 g/mol
LogP5.90
Rot. Bonds5

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

tert-butyl 4-[5-cyclopropyl-2-[2-(2-fluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 86716694) has the molecular formula C30H32FN7O2 and a molecular weight of 541.63 g/mol. Its IUPAC name is tert-butyl 4-[5-cyclopropyl-2-[2-(2-fluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-cyclopropyl-2-[2-(2-fluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID86716694
Molecular FormulaC30H32FN7O2
Molecular Weight541.63 g/mol
Exact Mass541.26
IUPAC Nametert-butyl 4-[5-cyclopropyl-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(C4CC4)c23)CC1
InChIInChI=1S/C30H32FN7O2/c1-30(2,3)40-29(39)38-14-12-37(13-15-38)28-26-21(19-8-9-19)17-32-18-24(26)35-27(36-28)20-10-11-33-25(16-20)34-23-7-5-4-6-22(23)31/h4-7,10-11,16-19H,8-9,12-15H2,1-3H3,(H,33,34)
InChIKeyFRVQREANOYOHFX-UHFFFAOYSA-N
XLogP5.90
TPSA96.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.63
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2-fluorophenyl)pyridin-2-amine
CID 86716695
4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2-methylphenyl)pyridin-2-amine
CID 90099798
N-[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-2-methylpyridin-3-amine
CID 90099357
2-[[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]amino]benzonitrile
CID 90098535
4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-phenylpyridin-2-amine
CID 90098503
4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[1-(2,6-difluorophenyl)pyrazol-4-yl]pyridin-2-amine
CID 90099117
6-[[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]amino]pyridine-3-carboxamide
CID 90098703
4-[5-cyclopropyl-4-[(3R)-3-(methylsulfonylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorophenyl)pyridin-2-amine
CID 90099814
ethyl 4-[5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 90099427
4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(3-fluorocyclobutyl)pyridin-2-amine
CID 90099989
4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]pyridin-2-amine
CID 90099005
4-[5-cyclopropyl-4-(3,3-dimethylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine
CID 90099129

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-cyclopropyl-2-[2-(2-fluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-cyclopropyl-2-[2-(2-fluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 86716694) is tert-butyl 4-[5-cyclopropyl-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-cyclopropyl-2-[2-(2-fluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-cyclopropyl-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(C4CC4)c23)CC1.
What is the InChIKey of tert-butyl 4-[5-cyclopropyl-2-[2-(2-fluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is FRVQREANOYOHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN7O2/c1-30(2,3)40-29(39)38-14-12-37(13-15-38)28-26-21(19-8-9-19)17-32-18-24(26)35-27(36-28)20-10-11-33-25(16-20)34-23-7-5-4-6-22(23)31/h4-7,10-11,16-19H,8-9,12-15H2,1-3H3,(H,33,34).
What are the key properties of tert-butyl 4-[5-cyclopropyl-2-[2-(2-fluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-cyclopropyl-2-[2-(2-fluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 541.63 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-cyclopropyl-2-[2-(2-fluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 86716694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).