N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzamide

C22H27N7O3 — CID 58826537

IUPACN-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzamide
SMILESCNc1cc(N(C)C(=O)Nc2cc(C(=O)Nc3cc(C(C)(C)C)on3)ccc2C)ncn1
InChIInChI=1S/C22H27N7O3/c1-13-7-8-14(20(30)27-18-10-16(32-28-18)22(2,3)4)9-15(13)26-21(31)29(6)19-11-17(23-5)24-12-25-19/h7-12H,1-6H3,(H,26,31)(H,23,24,25)(H,27,28,30)
InChIKeyFVRGEZMEAYHORJ-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.03
Rot. Bonds5

About N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzamide

N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzamide (PubChem CID 58826537) has the molecular formula C22H27N7O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzamide
PubChem CID58826537
Molecular FormulaC22H27N7O3
Molecular Weight437.50 g/mol
Exact Mass437.22
IUPAC NameN-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzamide
SMILESCNc1cc(N(C)C(=O)Nc2cc(C(=O)Nc3cc(C(C)(C)C)on3)ccc2C)ncn1
InChIInChI=1S/C22H27N7O3/c1-13-7-8-14(20(30)27-18-10-16(32-28-18)22(2,3)4)9-15(13)26-21(31)29(6)19-11-17(23-5)24-12-25-19/h7-12H,1-6H3,(H,26,31)(H,23,24,25)(H,27,28,30)
InChIKeyFVRGEZMEAYHORJ-UHFFFAOYSA-N
XLogP4.03
TPSA125.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-({5-cyano-6-[(1-methylethyl)amino]pyrimidin-4-yl}amino)-N-isoxazol-3-yl-4-methylbenzamide
CID 11660832
3-{[2-amino-5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino}-N-isoxazol-3-yl-4-methylbenzamide
CID 11668884
3-({2-amino-5-cyano-6-[(1-methylethyl)amino]pyrimidin-4-yl}amino)-N-isoxazol-3-yl-4-methylbenzamide
CID 11710888
3-{[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino}-N-isoxazol-3-yl-4-methylbenzamide
CID 11235063
N-(4-(3-(5-tert-butylisoxazol-3-yl)ureido)phenyl)isonicotinamide
CID 46883365
3-[[4-amino-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide
CID 68035499
3-[[4-amino-2-(4-methyl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide
CID 68035500
US8653087, III-91
CID 68035722
US8653087, III-358
CID 68036126
US8653087, III-474
CID 68036274
US8653087, III-592
CID 68036423
US8653087, III-598
CID 68036428

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzamide?
The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzamide (CID 58826537) is N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzamide.
What is the SMILES notation for N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzamide?
The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzamide is CNc1cc(N(C)C(=O)Nc2cc(C(=O)Nc3cc(C(C)(C)C)on3)ccc2C)ncn1.
What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzamide?
The InChIKey is FVRGEZMEAYHORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3/c1-13-7-8-14(20(30)27-18-10-16(32-28-18)22(2,3)4)9-15(13)26-21(31)29(6)19-11-17(23-5)24-12-25-19/h7-12H,1-6H3,(H,26,31)(H,23,24,25)(H,27,28,30).
What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzamide?
N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzamide has a molecular weight of 437.50 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzamide is sourced from PubChem (CID 58826537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).