tert-butyl 4-[4-[4-[[5-amino-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate

C27H34N10O2 — CID 90399206

IUPACtert-butyl 4-[4-[4-[[5-amino-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCn1cc(Nc2ncc(N)c(Nc3ccc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cc3)n2)cn1
InChIInChI=1S/C27H34N10O2/c1-27(2,3)39-26(38)36-11-9-22(10-12-36)37-16-19(13-31-37)18-5-7-20(8-6-18)32-24-23(28)15-29-25(34-24)33-21-14-30-35(4)17-21/h5-8,13-17,22H,9-12,28H2,1-4H3,(H2,29,32,33,34)
InChIKeyAGLVVGXXMSQDHU-UHFFFAOYSA-N
MW530.64 g/mol
LogP4.72
Rot. Bonds6

About tert-butyl 4-[4-[4-[[5-amino-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[4-[[5-amino-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 90399206) has the molecular formula C27H34N10O2 and a molecular weight of 530.64 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[[5-amino-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-[[5-amino-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID90399206
Molecular FormulaC27H34N10O2
Molecular Weight530.64 g/mol
Exact Mass530.29
IUPAC Nametert-butyl 4-[4-[4-[[5-amino-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCn1cc(Nc2ncc(N)c(Nc3ccc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cc3)n2)cn1
InChIInChI=1S/C27H34N10O2/c1-27(2,3)39-26(38)36-11-9-22(10-12-36)37-16-19(13-31-37)18-5-7-20(8-6-18)32-24-23(28)15-29-25(34-24)33-21-14-30-35(4)17-21/h5-8,13-17,22H,9-12,28H2,1-4H3,(H2,29,32,33,34)
InChIKeyAGLVVGXXMSQDHU-UHFFFAOYSA-N
XLogP4.72
TPSA141.04 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.64
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-[[5-amino-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-[[5-amino-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 90399206) is tert-butyl 4-[4-[4-[[5-amino-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-[[5-amino-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-[[5-amino-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate is Cn1cc(Nc2ncc(N)c(Nc3ccc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cc3)n2)cn1.
What is the InChIKey of tert-butyl 4-[4-[4-[[5-amino-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is AGLVVGXXMSQDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N10O2/c1-27(2,3)39-26(38)36-11-9-22(10-12-36)37-16-19(13-31-37)18-5-7-20(8-6-18)32-24-23(28)15-29-25(34-24)33-21-14-30-35(4)17-21/h5-8,13-17,22H,9-12,28H2,1-4H3,(H2,29,32,33,34).
What are the key properties of tert-butyl 4-[4-[4-[[5-amino-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[4-[[5-amino-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 530.64 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-[[5-amino-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90399206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).