tert-butyl 2-[1-[3,7-dimethyl-4-oxo-2-(1,2,3-trimethylpyrrolo[2,3-b]pyridin-5-yl)pyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate

C33H37N5O3 — CID 171520354

IUPACtert-butyl 2-[1-[3,7-dimethyl-4-oxo-2-(1,2,3-trimethylpyrrolo[2,3-b]pyridin-5-yl)pyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate
SMILESCc1cc(C(C)Nc2ccccc2C(=O)OC(C)(C)C)c2nc(-c3cnc4c(c3)c(C)c(C)n4C)c(C)c(=O)n2c1
InChIInChI=1S/C33H37N5O3/c1-18-14-26(21(4)35-27-13-11-10-12-24(27)32(40)41-33(6,7)8)30-36-28(20(3)31(39)38(30)17-18)23-15-25-19(2)22(5)37(9)29(25)34-16-23/h10-17,21,35H,1-9H3
InChIKeyYEUNWHFSDZMVNR-UHFFFAOYSA-N
MW551.69 g/mol
LogP6.61
Rot. Bonds5

About tert-butyl 2-[1-[3,7-dimethyl-4-oxo-2-(1,2,3-trimethylpyrrolo[2,3-b]pyridin-5-yl)pyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate

tert-butyl 2-[1-[3,7-dimethyl-4-oxo-2-(1,2,3-trimethylpyrrolo[2,3-b]pyridin-5-yl)pyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate (PubChem CID 171520354) has the molecular formula C33H37N5O3 and a molecular weight of 551.69 g/mol. Its IUPAC name is tert-butyl 2-[1-[3,7-dimethyl-4-oxo-2-(1,2,3-trimethylpyrrolo[2,3-b]pyridin-5-yl)pyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[1-[3,7-dimethyl-4-oxo-2-(1,2,3-trimethylpyrrolo[2,3-b]pyridin-5-yl)pyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate
PubChem CID171520354
Molecular FormulaC33H37N5O3
Molecular Weight551.69 g/mol
Exact Mass551.29
IUPAC Nametert-butyl 2-[1-[3,7-dimethyl-4-oxo-2-(1,2,3-trimethylpyrrolo[2,3-b]pyridin-5-yl)pyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate
SMILESCc1cc(C(C)Nc2ccccc2C(=O)OC(C)(C)C)c2nc(-c3cnc4c(c3)c(C)c(C)n4C)c(C)c(=O)n2c1
InChIInChI=1S/C33H37N5O3/c1-18-14-26(21(4)35-27-13-11-10-12-24(27)32(40)41-33(6,7)8)30-36-28(20(3)31(39)38(30)17-18)23-15-25-19(2)22(5)37(9)29(25)34-16-23/h10-17,21,35H,1-9H3
InChIKeyYEUNWHFSDZMVNR-UHFFFAOYSA-N
XLogP6.61
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[1-[3,7-dimethyl-4-oxo-2-(1,2,3-trimethylpyrrolo[2,3-b]pyridin-5-yl)pyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate with MolForge

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Related Compounds

tert-butyl 2-[1-[2-(6-cyclopropyl-3-pyridinyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate
CID 171520331
tert-butyl 2-[1-[2-(2-cyclopropyl-4-pyridinyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate
CID 171520220
tert-butyl 2-[1-[2-(1,3-dihydroisoindol-2-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate
CID 171520376
tert-butyl 2-[[(1S)-1-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoate
CID 171520332
tert-butyl 2-[[(1R)-1-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoate
CID 171520389
tert-butyl 2-[1-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate
CID 171520366
2-[[(1R)-1-[2-(2-cyclopropyl-4-pyridinyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 171520356
tert-butyl 2-[1-[2-(4-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate
CID 171520556
2-[[(1R)-1-[2-(cyclopropylmethylamino)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971042
tert-butyl 2-[1-[2-(4,4-dimethyl-1,4-azasilinan-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoate
CID 174156498
2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971405
tert-butyl 2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoate
CID 169270172

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[3,7-dimethyl-4-oxo-2-(1,2,3-trimethylpyrrolo[2,3-b]pyridin-5-yl)pyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate?
The IUPAC name of tert-butyl 2-[1-[3,7-dimethyl-4-oxo-2-(1,2,3-trimethylpyrrolo[2,3-b]pyridin-5-yl)pyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate (CID 171520354) is tert-butyl 2-[1-[3,7-dimethyl-4-oxo-2-(1,2,3-trimethylpyrrolo[2,3-b]pyridin-5-yl)pyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate.
What is the SMILES notation for tert-butyl 2-[1-[3,7-dimethyl-4-oxo-2-(1,2,3-trimethylpyrrolo[2,3-b]pyridin-5-yl)pyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate?
The canonical SMILES for tert-butyl 2-[1-[3,7-dimethyl-4-oxo-2-(1,2,3-trimethylpyrrolo[2,3-b]pyridin-5-yl)pyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate is Cc1cc(C(C)Nc2ccccc2C(=O)OC(C)(C)C)c2nc(-c3cnc4c(c3)c(C)c(C)n4C)c(C)c(=O)n2c1.
What is the InChIKey of tert-butyl 2-[1-[3,7-dimethyl-4-oxo-2-(1,2,3-trimethylpyrrolo[2,3-b]pyridin-5-yl)pyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate?
The InChIKey is YEUNWHFSDZMVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O3/c1-18-14-26(21(4)35-27-13-11-10-12-24(27)32(40)41-33(6,7)8)30-36-28(20(3)31(39)38(30)17-18)23-15-25-19(2)22(5)37(9)29(25)34-16-23/h10-17,21,35H,1-9H3.
What are the key properties of tert-butyl 2-[1-[3,7-dimethyl-4-oxo-2-(1,2,3-trimethylpyrrolo[2,3-b]pyridin-5-yl)pyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate?
tert-butyl 2-[1-[3,7-dimethyl-4-oxo-2-(1,2,3-trimethylpyrrolo[2,3-b]pyridin-5-yl)pyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate has a molecular weight of 551.69 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[3,7-dimethyl-4-oxo-2-(1,2,3-trimethylpyrrolo[2,3-b]pyridin-5-yl)pyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate is sourced from PubChem (CID 171520354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).