tert-butyl N-[(2S)-2-[(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl]carbamate

C22H29N5O2 — CID 129384874

IUPACtert-butyl N-[(2S)-2-[(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl]carbamate
SMILESCc1[nH]c2nc(-c3ccccc3)nc(N[C@@H](C)CNC(=O)OC(C)(C)C)c2c1C
InChIInChI=1S/C22H29N5O2/c1-13(12-23-21(28)29-22(4,5)6)24-19-17-14(2)15(3)25-20(17)27-18(26-19)16-10-8-7-9-11-16/h7-11,13H,12H2,1-6H3,(H,23,28)(H2,24,25,26,27)/t13-/m0/s1
InChIKeyDAFSZBNNCHXDIK-ZDUSSCGKSA-N
MW395.51 g/mol
LogP4.57
Rot. Bonds5

About tert-butyl N-[(2S)-2-[(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl]carbamate

tert-butyl N-[(2S)-2-[(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl]carbamate (PubChem CID 129384874) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl]carbamate
PubChem CID129384874
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Nametert-butyl N-[(2S)-2-[(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl]carbamate
SMILESCc1[nH]c2nc(-c3ccccc3)nc(N[C@@H](C)CNC(=O)OC(C)(C)C)c2c1C
InChIInChI=1S/C22H29N5O2/c1-13(12-23-21(28)29-22(4,5)6)24-19-17-14(2)15(3)25-20(17)27-18(26-19)16-10-8-7-9-11-16/h7-11,13H,12H2,1-6H3,(H,23,28)(H2,24,25,26,27)/t13-/m0/s1
InChIKeyDAFSZBNNCHXDIK-ZDUSSCGKSA-N
XLogP4.57
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-2-[(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl]carbamate (CID 129384874) is tert-butyl N-[(2S)-2-[(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl]carbamate is Cc1[nH]c2nc(-c3ccccc3)nc(N[C@@H](C)CNC(=O)OC(C)(C)C)c2c1C.
What is the InChIKey of tert-butyl N-[(2S)-2-[(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl]carbamate?
The InChIKey is DAFSZBNNCHXDIK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-13(12-23-21(28)29-22(4,5)6)24-19-17-14(2)15(3)25-20(17)27-18(26-19)16-10-8-7-9-11-16/h7-11,13H,12H2,1-6H3,(H,23,28)(H2,24,25,26,27)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-[(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl]carbamate?
tert-butyl N-[(2S)-2-[(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl]carbamate has a molecular weight of 395.51 g/mol, XLogP of 4.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[(5,6-dimethyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl]carbamate is sourced from PubChem (CID 129384874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).