tert-butyl N-[3-[4-[3-(hydroxymethyl)-4-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propyl]-N-methylcarbamate

C23H31N5O4 — CID 118548411

IUPACtert-butyl N-[3-[4-[3-(hydroxymethyl)-4-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propyl]-N-methylcarbamate
SMILESCOc1ccc(Nc2ncnc3[nH]cc(CCCN(C)C(=O)OC(C)(C)C)c23)cc1CO
InChIInChI=1S/C23H31N5O4/c1-23(2,3)32-22(30)28(4)10-6-7-15-12-24-20-19(15)21(26-14-25-20)27-17-8-9-18(31-5)16(11-17)13-29/h8-9,11-12,14,29H,6-7,10,13H2,1-5H3,(H2,24,25,26,27)
InChIKeyAPDSFNZKUIIRDZ-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.00
Rot. Bonds8

About tert-butyl N-[3-[4-[3-(hydroxymethyl)-4-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propyl]-N-methylcarbamate

tert-butyl N-[3-[4-[3-(hydroxymethyl)-4-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propyl]-N-methylcarbamate (PubChem CID 118548411) has the molecular formula C23H31N5O4 and a molecular weight of 441.53 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[3-(hydroxymethyl)-4-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[3-(hydroxymethyl)-4-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propyl]-N-methylcarbamate
PubChem CID118548411
Molecular FormulaC23H31N5O4
Molecular Weight441.53 g/mol
Exact Mass441.24
IUPAC Nametert-butyl N-[3-[4-[3-(hydroxymethyl)-4-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propyl]-N-methylcarbamate
SMILESCOc1ccc(Nc2ncnc3[nH]cc(CCCN(C)C(=O)OC(C)(C)C)c23)cc1CO
InChIInChI=1S/C23H31N5O4/c1-23(2,3)32-22(30)28(4)10-6-7-15-12-24-20-19(15)21(26-14-25-20)27-17-8-9-18(31-5)16(11-17)13-29/h8-9,11-12,14,29H,6-7,10,13H2,1-5H3,(H2,24,25,26,27)
InChIKeyAPDSFNZKUIIRDZ-UHFFFAOYSA-N
XLogP4.00
TPSA112.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[3-[4-[3-(hydroxymethyl)-4-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propyl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[3-(hydroxymethyl)-4-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[4-[3-(hydroxymethyl)-4-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propyl]-N-methylcarbamate (CID 118548411) is tert-butyl N-[3-[4-[3-(hydroxymethyl)-4-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[3-(hydroxymethyl)-4-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[4-[3-(hydroxymethyl)-4-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propyl]-N-methylcarbamate is COc1ccc(Nc2ncnc3[nH]cc(CCCN(C)C(=O)OC(C)(C)C)c23)cc1CO.
What is the InChIKey of tert-butyl N-[3-[4-[3-(hydroxymethyl)-4-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propyl]-N-methylcarbamate?
The InChIKey is APDSFNZKUIIRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4/c1-23(2,3)32-22(30)28(4)10-6-7-15-12-24-20-19(15)21(26-14-25-20)27-17-8-9-18(31-5)16(11-17)13-29/h8-9,11-12,14,29H,6-7,10,13H2,1-5H3,(H2,24,25,26,27).
What are the key properties of tert-butyl N-[3-[4-[3-(hydroxymethyl)-4-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propyl]-N-methylcarbamate?
tert-butyl N-[3-[4-[3-(hydroxymethyl)-4-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propyl]-N-methylcarbamate has a molecular weight of 441.53 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[3-(hydroxymethyl)-4-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propyl]-N-methylcarbamate is sourced from PubChem (CID 118548411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).