5-tert-butyl-N-[2-(oxetan-3-yl)-8-[2-(pyrazolidin-4-ylamino)pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide

C27H35N9O3 — CID 138403922

IUPAC5-tert-butyl-N-[2-(oxetan-3-yl)-8-[2-(pyrazolidin-4-ylamino)pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESCC(C)(C)c1nnc(C(=O)NC2CCN(C3COC3)Cc3cc(-c4ccnc(NC5CNNC5)n4)ccc32)o1
InChIInChI=1S/C27H35N9O3/c1-27(2,3)25-35-34-24(39-25)23(37)32-22-7-9-36(19-14-38-15-19)13-17-10-16(4-5-20(17)22)21-6-8-28-26(33-21)31-18-11-29-30-12-18/h4-6,8,10,18-19,22,29-30H,7,9,11-15H2,1-3H3,(H,32,37)(H,28,31,33)
InChIKeyNAZIWEINQYYYOY-UHFFFAOYSA-N
MW533.64 g/mol
LogP1.79
Rot. Bonds6

About 5-tert-butyl-N-[2-(oxetan-3-yl)-8-[2-(pyrazolidin-4-ylamino)pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide

5-tert-butyl-N-[2-(oxetan-3-yl)-8-[2-(pyrazolidin-4-ylamino)pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 138403922) has the molecular formula C27H35N9O3 and a molecular weight of 533.64 g/mol. Its IUPAC name is 5-tert-butyl-N-[2-(oxetan-3-yl)-8-[2-(pyrazolidin-4-ylamino)pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[2-(oxetan-3-yl)-8-[2-(pyrazolidin-4-ylamino)pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID138403922
Molecular FormulaC27H35N9O3
Molecular Weight533.64 g/mol
Exact Mass533.29
IUPAC Name5-tert-butyl-N-[2-(oxetan-3-yl)-8-[2-(pyrazolidin-4-ylamino)pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESCC(C)(C)c1nnc(C(=O)NC2CCN(C3COC3)Cc3cc(-c4ccnc(NC5CNNC5)n4)ccc32)o1
InChIInChI=1S/C27H35N9O3/c1-27(2,3)25-35-34-24(39-25)23(37)32-22-7-9-36(19-14-38-15-19)13-17-10-16(4-5-20(17)22)21-6-8-28-26(33-21)31-18-11-29-30-12-18/h4-6,8,10,18-19,22,29-30H,7,9,11-15H2,1-3H3,(H,32,37)(H,28,31,33)
InChIKeyNAZIWEINQYYYOY-UHFFFAOYSA-N
XLogP1.79
TPSA142.36 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.64
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[2-(oxetan-3-yl)-8-[2-(pyrazolidin-4-ylamino)pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-[2-(oxetan-3-yl)-8-[2-(pyrazolidin-4-ylamino)pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide (CID 138403922) is 5-tert-butyl-N-[2-(oxetan-3-yl)-8-[2-(pyrazolidin-4-ylamino)pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[2-(oxetan-3-yl)-8-[2-(pyrazolidin-4-ylamino)pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[2-(oxetan-3-yl)-8-[2-(pyrazolidin-4-ylamino)pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide is CC(C)(C)c1nnc(C(=O)NC2CCN(C3COC3)Cc3cc(-c4ccnc(NC5CNNC5)n4)ccc32)o1.
What is the InChIKey of 5-tert-butyl-N-[2-(oxetan-3-yl)-8-[2-(pyrazolidin-4-ylamino)pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is NAZIWEINQYYYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9O3/c1-27(2,3)25-35-34-24(39-25)23(37)32-22-7-9-36(19-14-38-15-19)13-17-10-16(4-5-20(17)22)21-6-8-28-26(33-21)31-18-11-29-30-12-18/h4-6,8,10,18-19,22,29-30H,7,9,11-15H2,1-3H3,(H,32,37)(H,28,31,33).
What are the key properties of 5-tert-butyl-N-[2-(oxetan-3-yl)-8-[2-(pyrazolidin-4-ylamino)pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
5-tert-butyl-N-[2-(oxetan-3-yl)-8-[2-(pyrazolidin-4-ylamino)pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 533.64 g/mol, XLogP of 1.79, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[2-(oxetan-3-yl)-8-[2-(pyrazolidin-4-ylamino)pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 138403922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).