tert-butyl (1S)-4-methyl-1-[[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate

C30H31N7O5 — CID 59461607

IUPACtert-butyl (1S)-4-methyl-1-[[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1ncnc2c(NCc3ccc4c(c3)NC(=O)CO4)n[nH]c12
InChIInChI=1S/C30H31N7O5/c1-15-17-8-9-20(19(17)7-6-18(15)29(40)42-30(2,3)4)35-28(39)26-24-25(32-14-33-26)27(37-36-24)31-12-16-5-10-22-21(11-16)34-23(38)13-41-22/h5-7,10-11,14,20H,8-9,12-13H2,1-4H3,(H,34,38)(H,35,39)(H2,31,36,37)/t20-/m0/s1
InChIKeyNLVZSBSVIQMXFX-FQEVSTJZSA-N
MW569.62 g/mol
LogP3.98
Rot. Bonds6

About tert-butyl (1S)-4-methyl-1-[[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate

tert-butyl (1S)-4-methyl-1-[[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 59461607) has the molecular formula C30H31N7O5 and a molecular weight of 569.62 g/mol. Its IUPAC name is tert-butyl (1S)-4-methyl-1-[[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-4-methyl-1-[[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID59461607
Molecular FormulaC30H31N7O5
Molecular Weight569.62 g/mol
Exact Mass569.24
IUPAC Nametert-butyl (1S)-4-methyl-1-[[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1ncnc2c(NCc3ccc4c(c3)NC(=O)CO4)n[nH]c12
InChIInChI=1S/C30H31N7O5/c1-15-17-8-9-20(19(17)7-6-18(15)29(40)42-30(2,3)4)35-28(39)26-24-25(32-14-33-26)27(37-36-24)31-12-16-5-10-22-21(11-16)34-23(38)13-41-22/h5-7,10-11,14,20H,8-9,12-13H2,1-4H3,(H,34,38)(H,35,39)(H2,31,36,37)/t20-/m0/s1
InChIKeyNLVZSBSVIQMXFX-FQEVSTJZSA-N
XLogP3.98
TPSA160.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.62
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl (1S)-4-methyl-1-[[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-4-methyl-1-[[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of tert-butyl (1S)-4-methyl-1-[[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate (CID 59461607) is tert-butyl (1S)-4-methyl-1-[[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for tert-butyl (1S)-4-methyl-1-[[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for tert-butyl (1S)-4-methyl-1-[[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate is Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1ncnc2c(NCc3ccc4c(c3)NC(=O)CO4)n[nH]c12.
What is the InChIKey of tert-butyl (1S)-4-methyl-1-[[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is NLVZSBSVIQMXFX-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H31N7O5/c1-15-17-8-9-20(19(17)7-6-18(15)29(40)42-30(2,3)4)35-28(39)26-24-25(32-14-33-26)27(37-36-24)31-12-16-5-10-22-21(11-16)34-23(38)13-41-22/h5-7,10-11,14,20H,8-9,12-13H2,1-4H3,(H,34,38)(H,35,39)(H2,31,36,37)/t20-/m0/s1.
What are the key properties of tert-butyl (1S)-4-methyl-1-[[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
tert-butyl (1S)-4-methyl-1-[[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 569.62 g/mol, XLogP of 3.98, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-4-methyl-1-[[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 59461607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).