tert-butyl 4-[1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carbonyl]piperazine-1-carboxylate

C27H33F2N9O4 — CID 86720980

IUPACtert-butyl 4-[1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C2CCN(c3c(F)cncc3NC(=O)c3c(N)nn4cc(F)cnc34)CC2)CC1
InChIInChI=1S/C27H33F2N9O4/c1-27(2,3)42-26(41)37-10-8-36(9-11-37)25(40)16-4-6-35(7-5-16)21-18(29)13-31-14-19(21)33-24(39)20-22(30)34-38-15-17(28)12-32-23(20)38/h12-16H,4-11H2,1-3H3,(H2,30,34)(H,33,39)
InChIKeyNIQWHAGPOVQICH-UHFFFAOYSA-N
MW585.62 g/mol
LogP2.53
Rot. Bonds4

About tert-butyl 4-[1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carbonyl]piperazine-1-carboxylate (PubChem CID 86720980) has the molecular formula C27H33F2N9O4 and a molecular weight of 585.62 g/mol. Its IUPAC name is tert-butyl 4-[1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carbonyl]piperazine-1-carboxylate
PubChem CID86720980
Molecular FormulaC27H33F2N9O4
Molecular Weight585.62 g/mol
Exact Mass585.26
IUPAC Nametert-butyl 4-[1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C2CCN(c3c(F)cncc3NC(=O)c3c(N)nn4cc(F)cnc34)CC2)CC1
InChIInChI=1S/C27H33F2N9O4/c1-27(2,3)42-26(41)37-10-8-36(9-11-37)25(40)16-4-6-35(7-5-16)21-18(29)13-31-14-19(21)33-24(39)20-22(30)34-38-15-17(28)12-32-23(20)38/h12-16H,4-11H2,1-3H3,(H2,30,34)(H,33,39)
InChIKeyNIQWHAGPOVQICH-UHFFFAOYSA-N
XLogP2.53
TPSA151.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.62
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carbonyl]piperazine-1-carboxylate (CID 86720980) is tert-butyl 4-[1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C2CCN(c3c(F)cncc3NC(=O)c3c(N)nn4cc(F)cnc34)CC2)CC1.
What is the InChIKey of tert-butyl 4-[1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is NIQWHAGPOVQICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N9O4/c1-27(2,3)42-26(41)37-10-8-36(9-11-37)25(40)16-4-6-35(7-5-16)21-18(29)13-31-14-19(21)33-24(39)20-22(30)34-38-15-17(28)12-32-23(20)38/h12-16H,4-11H2,1-3H3,(H2,30,34)(H,33,39).
What are the key properties of tert-butyl 4-[1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 585.62 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[3-[(2-amino-6-fluoropyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-5-fluoro-4-pyridinyl]piperidine-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 86720980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).