tert-butyl N-[[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]amino]carbamate

C26H25ClN6O2 — CID 171627247

IUPACtert-butyl N-[[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNc1cncc(Nc2ncc(Cl)c(-c3cccc(-c4ccccc4)c3)n2)c1
InChIInChI=1S/C26H25ClN6O2/c1-26(2,3)35-25(34)33-32-21-13-20(14-28-15-21)30-24-29-16-22(27)23(31-24)19-11-7-10-18(12-19)17-8-5-4-6-9-17/h4-16,32H,1-3H3,(H,33,34)(H,29,30,31)
InChIKeyNJZZLIDBFJIFMS-UHFFFAOYSA-N
MW488.98 g/mol
LogP6.45
Rot. Bonds6

About tert-butyl N-[[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]amino]carbamate

tert-butyl N-[[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]amino]carbamate (PubChem CID 171627247) has the molecular formula C26H25ClN6O2 and a molecular weight of 488.98 g/mol. Its IUPAC name is tert-butyl N-[[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]amino]carbamate
PubChem CID171627247
Molecular FormulaC26H25ClN6O2
Molecular Weight488.98 g/mol
Exact Mass488.17
IUPAC Nametert-butyl N-[[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNc1cncc(Nc2ncc(Cl)c(-c3cccc(-c4ccccc4)c3)n2)c1
InChIInChI=1S/C26H25ClN6O2/c1-26(2,3)35-25(34)33-32-21-13-20(14-28-15-21)30-24-29-16-22(27)23(31-24)19-11-7-10-18(12-19)17-8-5-4-6-9-17/h4-16,32H,1-3H3,(H,33,34)(H,29,30,31)
InChIKeyNJZZLIDBFJIFMS-UHFFFAOYSA-N
XLogP6.45
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.98
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]amino]carbamate (CID 171627247) is tert-butyl N-[[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]amino]carbamate is CC(C)(C)OC(=O)NNc1cncc(Nc2ncc(Cl)c(-c3cccc(-c4ccccc4)c3)n2)c1.
What is the InChIKey of tert-butyl N-[[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]amino]carbamate?
The InChIKey is NJZZLIDBFJIFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O2/c1-26(2,3)35-25(34)33-32-21-13-20(14-28-15-21)30-24-29-16-22(27)23(31-24)19-11-7-10-18(12-19)17-8-5-4-6-9-17/h4-16,32H,1-3H3,(H,33,34)(H,29,30,31).
What are the key properties of tert-butyl N-[[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]amino]carbamate?
tert-butyl N-[[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]amino]carbamate has a molecular weight of 488.98 g/mol, XLogP of 6.45, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]amino]carbamate is sourced from PubChem (CID 171627247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).