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

C33H37N9O2 — CID 142395489

IUPACtert-butyl 4-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCCn1cc(-c2ccnc(Nc3ccc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cc3)n2)c(-c2cccnc2)n1
InChIInChI=1S/C33H37N9O2/c1-5-41-22-28(30(39-41)24-7-6-15-34-19-24)29-12-16-35-31(38-29)37-26-10-8-23(9-11-26)25-20-36-42(21-25)27-13-17-40(18-14-27)32(43)44-33(2,3)4/h6-12,15-16,19-22,27H,5,13-14,17-18H2,1-4H3,(H,35,37,38)
InChIKeyKHPPCQFQVHPTBU-UHFFFAOYSA-N
MW591.72 g/mol
LogP6.60
Rot. Bonds7

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

tert-butyl 4-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 142395489) has the molecular formula C33H37N9O2 and a molecular weight of 591.72 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID142395489
Molecular FormulaC33H37N9O2
Molecular Weight591.72 g/mol
Exact Mass591.31
IUPAC Nametert-butyl 4-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCCn1cc(-c2ccnc(Nc3ccc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cc3)n2)c(-c2cccnc2)n1
InChIInChI=1S/C33H37N9O2/c1-5-41-22-28(30(39-41)24-7-6-15-34-19-24)29-12-16-35-31(38-29)37-26-10-8-23(9-11-26)25-20-36-42(21-25)27-13-17-40(18-14-27)32(43)44-33(2,3)4/h6-12,15-16,19-22,27H,5,13-14,17-18H2,1-4H3,(H,35,37,38)
InChIKeyKHPPCQFQVHPTBU-UHFFFAOYSA-N
XLogP6.60
TPSA115.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.72
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 142395489) is tert-butyl 4-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate is CCn1cc(-c2ccnc(Nc3ccc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cc3)n2)c(-c2cccnc2)n1.
What is the InChIKey of tert-butyl 4-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is KHPPCQFQVHPTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N9O2/c1-5-41-22-28(30(39-41)24-7-6-15-34-19-24)29-12-16-35-31(38-29)37-26-10-8-23(9-11-26)25-20-36-42(21-25)27-13-17-40(18-14-27)32(43)44-33(2,3)4/h6-12,15-16,19-22,27H,5,13-14,17-18H2,1-4H3,(H,35,37,38).
What are the key properties of tert-butyl 4-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 591.72 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 142395489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).