methyl (2S)-2-[[5-[(4-tert-butylbenzoyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-(1H-imidazol-5-yl)propanoate

C24H27N7O3 — CID 67064589

IUPACmethyl (2S)-2-[[5-[(4-tert-butylbenzoyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)Nc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)nc2ccnn12
InChIInChI=1S/C24H27N7O3/c1-24(2,3)16-7-5-15(6-8-16)22(32)30-19-12-21(31-20(29-19)9-10-27-31)28-18(23(33)34-4)11-17-13-25-14-26-17/h5-10,12-14,18,28H,11H2,1-4H3,(H,25,26)(H,29,30,32)/t18-/m0/s1
InChIKeyOJBTZLIYHBTYCM-SFHVURJKSA-N
MW461.53 g/mol
LogP3.20
Rot. Bonds7

About methyl (2S)-2-[[5-[(4-tert-butylbenzoyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-(1H-imidazol-5-yl)propanoate

methyl (2S)-2-[[5-[(4-tert-butylbenzoyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-(1H-imidazol-5-yl)propanoate (PubChem CID 67064589) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is methyl (2S)-2-[[5-[(4-tert-butylbenzoyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[5-[(4-tert-butylbenzoyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-(1H-imidazol-5-yl)propanoate
PubChem CID67064589
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Namemethyl (2S)-2-[[5-[(4-tert-butylbenzoyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)Nc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)nc2ccnn12
InChIInChI=1S/C24H27N7O3/c1-24(2,3)16-7-5-15(6-8-16)22(32)30-19-12-21(31-20(29-19)9-10-27-31)28-18(23(33)34-4)11-17-13-25-14-26-17/h5-10,12-14,18,28H,11H2,1-4H3,(H,25,26)(H,29,30,32)/t18-/m0/s1
InChIKeyOJBTZLIYHBTYCM-SFHVURJKSA-N
XLogP3.20
TPSA126.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[[5-[(4-tert-butylbenzoyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-(1H-imidazol-5-yl)propanoate with MolForge

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Related Compounds

4-tert-butyl-N-[7-[(3-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]benzamide
CID 67064340
(2S)-2-[[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-(1H-imidazol-5-yl)propanamide
CID 56886142
4-tert-butyl-N-[7-(6-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzamide
CID 67064309
methyl (2S)-2-[(2-fluoropyridine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 103863386
methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 7020801
methyl 3-(1H-imidazol-5-yl)-2-(pyrrolidin-1-ylamino)propanoate
CID 174462509
[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
CID 19939260
methyl (2S)-2-(tert-butylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 107876554
(2S)-3-(1H-imidazol-5-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid
CID 697445
1-(4-tert-butylphenyl)-2-[7-(pentan-3-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
CID 58207211
4-tert-butyl-N-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-5-yl]benzamide
CID 70961385
methyl (2R)-2-[[2,6-bis(ethenyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 176831214

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5-[(4-tert-butylbenzoyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of methyl (2S)-2-[[5-[(4-tert-butylbenzoyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-(1H-imidazol-5-yl)propanoate (CID 67064589) is methyl (2S)-2-[[5-[(4-tert-butylbenzoyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[5-[(4-tert-butylbenzoyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[[5-[(4-tert-butylbenzoyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-(1H-imidazol-5-yl)propanoate is COC(=O)[C@H](Cc1cnc[nH]1)Nc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)nc2ccnn12.
What is the InChIKey of methyl (2S)-2-[[5-[(4-tert-butylbenzoyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is OJBTZLIYHBTYCM-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-24(2,3)16-7-5-15(6-8-16)22(32)30-19-12-21(31-20(29-19)9-10-27-31)28-18(23(33)34-4)11-17-13-25-14-26-17/h5-10,12-14,18,28H,11H2,1-4H3,(H,25,26)(H,29,30,32)/t18-/m0/s1.
What are the key properties of methyl (2S)-2-[[5-[(4-tert-butylbenzoyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-(1H-imidazol-5-yl)propanoate?
methyl (2S)-2-[[5-[(4-tert-butylbenzoyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 461.53 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[5-[(4-tert-butylbenzoyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 67064589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).