tert-butyl 4-amino-5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxylate

C25H29N7O4 — CID 155544652

IUPACtert-butyl 4-amino-5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21
InChIInChI=1S/C25H29N7O4/c1-24(2,3)17-11-18(31-36-17)30-22(33)29-15-9-7-14(8-10-15)16-12-32(23(34)35-25(4,5)6)21-19(16)20(26)27-13-28-21/h7-13H,1-6H3,(H2,26,27,28)(H2,29,30,31,33)
InChIKeyDOUHFMRAGCQLKS-UHFFFAOYSA-N
MW491.55 g/mol
LogP5.39
Rot. Bonds3

About tert-butyl 4-amino-5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxylate

tert-butyl 4-amino-5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxylate (PubChem CID 155544652) has the molecular formula C25H29N7O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is tert-butyl 4-amino-5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-amino-5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxylate
PubChem CID155544652
Molecular FormulaC25H29N7O4
Molecular Weight491.55 g/mol
Exact Mass491.23
IUPAC Nametert-butyl 4-amino-5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21
InChIInChI=1S/C25H29N7O4/c1-24(2,3)17-11-18(31-36-17)30-22(33)29-15-9-7-14(8-10-15)16-12-32(23(34)35-25(4,5)6)21-19(16)20(26)27-13-28-21/h7-13H,1-6H3,(H2,26,27,28)(H2,29,30,31,33)
InChIKeyDOUHFMRAGCQLKS-UHFFFAOYSA-N
XLogP5.39
TPSA150.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 4-amino-5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxylate (CID 155544652) is tert-butyl 4-amino-5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 4-amino-5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 4-amino-5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)n1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21.
What is the InChIKey of tert-butyl 4-amino-5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxylate?
The InChIKey is DOUHFMRAGCQLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O4/c1-24(2,3)17-11-18(31-36-17)30-22(33)29-15-9-7-14(8-10-15)16-12-32(23(34)35-25(4,5)6)21-19(16)20(26)27-13-28-21/h7-13H,1-6H3,(H2,26,27,28)(H2,29,30,31,33).
What are the key properties of tert-butyl 4-amino-5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxylate?
tert-butyl 4-amino-5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxylate has a molecular weight of 491.55 g/mol, XLogP of 5.39, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 155544652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).