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

C27H32N10O4 — CID 118632067

IUPACtert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCn1cc(Nc2ncc([N+](=O)[O-])c(Nc3ccc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cc3)n2)cn1
InChIInChI=1S/C27H32N10O4/c1-27(2,3)41-26(38)35-11-9-22(10-12-35)36-16-19(13-30-36)18-5-7-20(8-6-18)31-24-23(37(39)40)15-28-25(33-24)32-21-14-29-34(4)17-21/h5-8,13-17,22H,9-12H2,1-4H3,(H2,28,31,32,33)
InChIKeyXFECMXQIQGWUTQ-UHFFFAOYSA-N
MW560.62 g/mol
LogP5.04
Rot. Bonds7

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

tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 118632067) has the molecular formula C27H32N10O4 and a molecular weight of 560.62 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID118632067
Molecular FormulaC27H32N10O4
Molecular Weight560.62 g/mol
Exact Mass560.26
IUPAC Nametert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCn1cc(Nc2ncc([N+](=O)[O-])c(Nc3ccc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cc3)n2)cn1
InChIInChI=1S/C27H32N10O4/c1-27(2,3)41-26(38)35-11-9-22(10-12-35)36-16-19(13-30-36)18-5-7-20(8-6-18)31-24-23(37(39)40)15-28-25(33-24)32-21-14-29-34(4)17-21/h5-8,13-17,22H,9-12H2,1-4H3,(H2,28,31,32,33)
InChIKeyXFECMXQIQGWUTQ-UHFFFAOYSA-N
XLogP5.04
TPSA158.16 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500560.62
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 4-[4-[5-imidazol-1-yl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate
CID 18335020
(S)-tert-butyl 4-(5-((R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-ylcarbamoyl)-2-methylpiperazine-1-carboxylate
CID 58386282
4-{4-[8-(1-(4-Fluoro-phenyl)-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-2-ylamino]-phenyl}-piperidine-1-carboxylic acid tert-butyl ester
CID 49839492
4-{4-[8-(1-p-Tolyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-2-ylamino]-phenyl}-piperidine-1-carboxylic acid tert-butyl ester
CID 49839608
methyl 4-[1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxylate
CID 129139565
2-(2-propan-2-yl-3-pyridinyl)-9-[(1S)-1-(4-pyrazol-1-ylphenyl)ethyl]-7H-purin-8-one
CID 129139905
2-(2-propan-2-yl-3-pyridinyl)-9-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-7H-purin-8-one
CID 129140220
US10894784, Example 39.02.01
CID 129261424
US10894784, Example 74.01
CID 129261457
US10894784, Example 71.01
CID 129261517
US10894784, Example 59.01.01
CID 129261693
US10894784, Example 89.01
CID 129261704

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 118632067) is tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate is Cn1cc(Nc2ncc([N+](=O)[O-])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-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is XFECMXQIQGWUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N10O4/c1-27(2,3)41-26(38)35-11-9-22(10-12-35)36-16-19(13-30-36)18-5-7-20(8-6-18)31-24-23(37(39)40)15-28-25(33-24)32-21-14-29-34(4)17-21/h5-8,13-17,22H,9-12H2,1-4H3,(H2,28,31,32,33).
What are the key properties of tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 560.62 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118632067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).