N-tert-butyl-2-[3-[4-phenoxy-6-(1H-pyrazol-4-ylamino)pyrimidin-2-yl]phenoxy]acetamide

C25H26N6O3 — CID 152591969

IUPACN-tert-butyl-2-[3-[4-phenoxy-6-(1H-pyrazol-4-ylamino)pyrimidin-2-yl]phenoxy]acetamide
SMILESCC(C)(C)NC(=O)COc1cccc(-c2nc(Nc3cn[nH]c3)cc(Oc3ccccc3)n2)c1
InChIInChI=1S/C25H26N6O3/c1-25(2,3)31-22(32)16-33-20-11-7-8-17(12-20)24-29-21(28-18-14-26-27-15-18)13-23(30-24)34-19-9-5-4-6-10-19/h4-15H,16H2,1-3H3,(H,26,27)(H,31,32)(H,28,29,30)
InChIKeyYVRABEGJXZIKOL-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.70
Rot. Bonds8

About N-tert-butyl-2-[3-[4-phenoxy-6-(1H-pyrazol-4-ylamino)pyrimidin-2-yl]phenoxy]acetamide

N-tert-butyl-2-[3-[4-phenoxy-6-(1H-pyrazol-4-ylamino)pyrimidin-2-yl]phenoxy]acetamide (PubChem CID 152591969) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is N-tert-butyl-2-[3-[4-phenoxy-6-(1H-pyrazol-4-ylamino)pyrimidin-2-yl]phenoxy]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[3-[4-phenoxy-6-(1H-pyrazol-4-ylamino)pyrimidin-2-yl]phenoxy]acetamide
PubChem CID152591969
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC NameN-tert-butyl-2-[3-[4-phenoxy-6-(1H-pyrazol-4-ylamino)pyrimidin-2-yl]phenoxy]acetamide
SMILESCC(C)(C)NC(=O)COc1cccc(-c2nc(Nc3cn[nH]c3)cc(Oc3ccccc3)n2)c1
InChIInChI=1S/C25H26N6O3/c1-25(2,3)31-22(32)16-33-20-11-7-8-17(12-20)24-29-21(28-18-14-26-27-15-18)13-23(30-24)34-19-9-5-4-6-10-19/h4-15H,16H2,1-3H3,(H,26,27)(H,31,32)(H,28,29,30)
InChIKeyYVRABEGJXZIKOL-UHFFFAOYSA-N
XLogP4.70
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-tert-butyl-2-[3-[4-(1H-pyrazol-4-ylamino)pyrimidin-2-yl]phenoxy]acetamide
CID 166026366
N-tert-butyl-2-[3-[4-(1H-pyrazol-4-ylamino)-6-(2,2,2-trifluoroethoxy)quinazolin-2-yl]phenoxy]acetamide
CID 151931595
N-tert-butyl-2-[3-[6-ethoxy-5-fluoro-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide
CID 150912998
N-tert-butyl-2-[3-[7-fluoro-6-methoxy-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide
CID 151257628
N-tert-butyl-2-[3-[6-cyclopentyloxy-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 175821716
2-[3-[6-fluoro-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 151368304
N-tert-butyl-2-[3-[6-ethoxy-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide
CID 150772522
N-tert-butyl-2-[3-[6-methoxy-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide
CID 153384256
N-cyclopentyl-2-[3-[6-propan-2-yloxy-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide
CID 150547270
N-tert-butyl-2-[3-[6-propoxy-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide
CID 150018299
N-tert-butyl-2-[3-[6-ethoxy-4-(4-morpholin-4-ylanilino)quinazolin-2-yl]phenoxy]acetamide
CID 150752796
2-[3-[4-(1H-indazol-5-ylamino)-6-methylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 118334773

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[3-[4-phenoxy-6-(1H-pyrazol-4-ylamino)pyrimidin-2-yl]phenoxy]acetamide?
The IUPAC name of N-tert-butyl-2-[3-[4-phenoxy-6-(1H-pyrazol-4-ylamino)pyrimidin-2-yl]phenoxy]acetamide (CID 152591969) is N-tert-butyl-2-[3-[4-phenoxy-6-(1H-pyrazol-4-ylamino)pyrimidin-2-yl]phenoxy]acetamide.
What is the SMILES notation for N-tert-butyl-2-[3-[4-phenoxy-6-(1H-pyrazol-4-ylamino)pyrimidin-2-yl]phenoxy]acetamide?
The canonical SMILES for N-tert-butyl-2-[3-[4-phenoxy-6-(1H-pyrazol-4-ylamino)pyrimidin-2-yl]phenoxy]acetamide is CC(C)(C)NC(=O)COc1cccc(-c2nc(Nc3cn[nH]c3)cc(Oc3ccccc3)n2)c1.
What is the InChIKey of N-tert-butyl-2-[3-[4-phenoxy-6-(1H-pyrazol-4-ylamino)pyrimidin-2-yl]phenoxy]acetamide?
The InChIKey is YVRABEGJXZIKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-25(2,3)31-22(32)16-33-20-11-7-8-17(12-20)24-29-21(28-18-14-26-27-15-18)13-23(30-24)34-19-9-5-4-6-10-19/h4-15H,16H2,1-3H3,(H,26,27)(H,31,32)(H,28,29,30).
What are the key properties of N-tert-butyl-2-[3-[4-phenoxy-6-(1H-pyrazol-4-ylamino)pyrimidin-2-yl]phenoxy]acetamide?
N-tert-butyl-2-[3-[4-phenoxy-6-(1H-pyrazol-4-ylamino)pyrimidin-2-yl]phenoxy]acetamide has a molecular weight of 458.52 g/mol, XLogP of 4.70, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[3-[4-phenoxy-6-(1H-pyrazol-4-ylamino)pyrimidin-2-yl]phenoxy]acetamide is sourced from PubChem (CID 152591969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).