benzyl 4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylate

C32H31FN8O3 — CID 134324564

IUPACbenzyl 4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylate
SMILESCC(C)c1c2cc(-c3nc(Nc4ccc(N5CCN(C(=O)OCc6ccccc6)CC5=O)cn4)ncc3F)ccc2nn1C
InChIInChI=1S/C32H31FN8O3/c1-20(2)30-24-15-22(9-11-26(24)38-39(30)3)29-25(33)17-35-31(37-29)36-27-12-10-23(16-34-27)41-14-13-40(18-28(41)42)32(43)44-19-21-7-5-4-6-8-21/h4-12,15-17,20H,13-14,18-19H2,1-3H3,(H,34,35,36,37)
InChIKeyXHTCMYPURHLLSB-UHFFFAOYSA-N
MW594.65 g/mol
LogP5.42
Rot. Bonds7

About benzyl 4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylate

benzyl 4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylate (PubChem CID 134324564) has the molecular formula C32H31FN8O3 and a molecular weight of 594.65 g/mol. Its IUPAC name is benzyl 4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylate
PubChem CID134324564
Molecular FormulaC32H31FN8O3
Molecular Weight594.65 g/mol
Exact Mass594.25
IUPAC Namebenzyl 4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylate
SMILESCC(C)c1c2cc(-c3nc(Nc4ccc(N5CCN(C(=O)OCc6ccccc6)CC5=O)cn4)ncc3F)ccc2nn1C
InChIInChI=1S/C32H31FN8O3/c1-20(2)30-24-15-22(9-11-26(24)38-39(30)3)29-25(33)17-35-31(37-29)36-27-12-10-23(16-34-27)41-14-13-40(18-28(41)42)32(43)44-19-21-7-5-4-6-8-21/h4-12,15-17,20H,13-14,18-19H2,1-3H3,(H,34,35,36,37)
InChIKeyXHTCMYPURHLLSB-UHFFFAOYSA-N
XLogP5.42
TPSA118.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.65
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of benzyl 4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylate (CID 134324564) is benzyl 4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylate is CC(C)c1c2cc(-c3nc(Nc4ccc(N5CCN(C(=O)OCc6ccccc6)CC5=O)cn4)ncc3F)ccc2nn1C.
What is the InChIKey of benzyl 4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylate?
The InChIKey is XHTCMYPURHLLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN8O3/c1-20(2)30-24-15-22(9-11-26(24)38-39(30)3)29-25(33)17-35-31(37-29)36-27-12-10-23(16-34-27)41-14-13-40(18-28(41)42)32(43)44-19-21-7-5-4-6-8-21/h4-12,15-17,20H,13-14,18-19H2,1-3H3,(H,34,35,36,37).
What are the key properties of benzyl 4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylate?
benzyl 4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 594.65 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 134324564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).