tert-butyl 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate

C30H35N7O2 — CID 142395572

IUPACtert-butyl 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
SMILESCCn1cc(-c2ccnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)n2)c(-c2cccnc2)n1
InChIInChI=1S/C30H35N7O2/c1-5-37-20-25(27(35-37)23-7-6-15-31-19-23)26-12-16-32-28(34-26)33-24-10-8-21(9-11-24)22-13-17-36(18-14-22)29(38)39-30(2,3)4/h6-12,15-16,19-20,22H,5,13-14,17-18H2,1-4H3,(H,32,33,34)
InChIKeyNBHLSXWZSZLFDB-UHFFFAOYSA-N
MW525.66 g/mol
LogP6.28
Rot. Bonds6

About tert-butyl 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate (PubChem CID 142395572) has the molecular formula C30H35N7O2 and a molecular weight of 525.66 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
PubChem CID142395572
Molecular FormulaC30H35N7O2
Molecular Weight525.66 g/mol
Exact Mass525.29
IUPAC Nametert-butyl 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
SMILESCCn1cc(-c2ccnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)n2)c(-c2cccnc2)n1
InChIInChI=1S/C30H35N7O2/c1-5-37-20-25(27(35-37)23-7-6-15-31-19-23)26-12-16-32-28(34-26)33-24-10-8-21(9-11-24)22-13-17-36(18-14-22)29(38)39-30(2,3)4/h6-12,15-16,19-20,22H,5,13-14,17-18H2,1-4H3,(H,32,33,34)
InChIKeyNBHLSXWZSZLFDB-UHFFFAOYSA-N
XLogP6.28
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.66
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate (CID 142395572) is tert-butyl 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate is CCn1cc(-c2ccnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)n2)c(-c2cccnc2)n1.
What is the InChIKey of tert-butyl 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The InChIKey is NBHLSXWZSZLFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O2/c1-5-37-20-25(27(35-37)23-7-6-15-31-19-23)26-12-16-32-28(34-26)33-24-10-8-21(9-11-24)22-13-17-36(18-14-22)29(38)39-30(2,3)4/h6-12,15-16,19-20,22H,5,13-14,17-18H2,1-4H3,(H,32,33,34).
What are the key properties of tert-butyl 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate has a molecular weight of 525.66 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 142395572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).