tert-butyl 4-[6-[[3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]benzoyl]amino]-3-pyridinyl]-1,4-diazepane-1-carboxylate

C34H39N9O4 — CID 171056000

IUPACtert-butyl 4-[6-[[3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]benzoyl]amino]-3-pyridinyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ccc(NC(=O)c3cccc(CNc4ncc(-c5ccnc(N)n5)c5c4CCO5)c3)nc2)CC1
InChIInChI=1S/C34H39N9O4/c1-34(2,3)47-33(45)43-14-5-13-42(15-16-43)24-8-9-28(37-20-24)41-31(44)23-7-4-6-22(18-23)19-38-30-25-11-17-46-29(25)26(21-39-30)27-10-12-36-32(35)40-27/h4,6-10,12,18,20-21H,5,11,13-17,19H2,1-3H3,(H,38,39)(H2,35,36,40)(H,37,41,44)
InChIKeyFLPNAEIFAYQPIS-UHFFFAOYSA-N
MW637.75 g/mol
LogP4.76
Rot. Bonds7

About tert-butyl 4-[6-[[3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]benzoyl]amino]-3-pyridinyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[6-[[3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]benzoyl]amino]-3-pyridinyl]-1,4-diazepane-1-carboxylate (PubChem CID 171056000) has the molecular formula C34H39N9O4 and a molecular weight of 637.75 g/mol. Its IUPAC name is tert-butyl 4-[6-[[3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]benzoyl]amino]-3-pyridinyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]benzoyl]amino]-3-pyridinyl]-1,4-diazepane-1-carboxylate
PubChem CID171056000
Molecular FormulaC34H39N9O4
Molecular Weight637.75 g/mol
Exact Mass637.31
IUPAC Nametert-butyl 4-[6-[[3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]benzoyl]amino]-3-pyridinyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ccc(NC(=O)c3cccc(CNc4ncc(-c5ccnc(N)n5)c5c4CCO5)c3)nc2)CC1
InChIInChI=1S/C34H39N9O4/c1-34(2,3)47-33(45)43-14-5-13-42(15-16-43)24-8-9-28(37-20-24)41-31(44)23-7-4-6-22(18-23)19-38-30-25-11-17-46-29(25)26(21-39-30)27-10-12-36-32(35)40-27/h4,6-10,12,18,20-21H,5,11,13-17,19H2,1-3H3,(H,38,39)(H2,35,36,40)(H,37,41,44)
InChIKeyFLPNAEIFAYQPIS-UHFFFAOYSA-N
XLogP4.76
TPSA160.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.75
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[6-[[3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]benzoyl]amino]-3-pyridinyl]-1,4-diazepane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]benzoyl]amino]-3-pyridinyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]benzoyl]amino]-3-pyridinyl]-1,4-diazepane-1-carboxylate (CID 171056000) is tert-butyl 4-[6-[[3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]benzoyl]amino]-3-pyridinyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]benzoyl]amino]-3-pyridinyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]benzoyl]amino]-3-pyridinyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2ccc(NC(=O)c3cccc(CNc4ncc(-c5ccnc(N)n5)c5c4CCO5)c3)nc2)CC1.
What is the InChIKey of tert-butyl 4-[6-[[3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]benzoyl]amino]-3-pyridinyl]-1,4-diazepane-1-carboxylate?
The InChIKey is FLPNAEIFAYQPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N9O4/c1-34(2,3)47-33(45)43-14-5-13-42(15-16-43)24-8-9-28(37-20-24)41-31(44)23-7-4-6-22(18-23)19-38-30-25-11-17-46-29(25)26(21-39-30)27-10-12-36-32(35)40-27/h4,6-10,12,18,20-21H,5,11,13-17,19H2,1-3H3,(H,38,39)(H2,35,36,40)(H,37,41,44).
What are the key properties of tert-butyl 4-[6-[[3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]benzoyl]amino]-3-pyridinyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[6-[[3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]benzoyl]amino]-3-pyridinyl]-1,4-diazepane-1-carboxylate has a molecular weight of 637.75 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]benzoyl]amino]-3-pyridinyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 171056000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).