N-[2-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethyl]-2-methyl-5-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide

C22H27N7O — CID 168959020

IUPACN-[2-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethyl]-2-methyl-5-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCNc1c(C(=O)NCCc2ccc(N3CC4CC(C3)N4)cc2)[nH]c2nc(C)ncc12
InChIInChI=1S/C22H27N7O/c1-13-25-10-18-19(23-2)20(28-21(18)26-13)22(30)24-8-7-14-3-5-17(6-4-14)29-11-15-9-16(12-29)27-15/h3-6,10,15-16,23,27H,7-9,11-12H2,1-2H3,(H,24,30)(H,25,26,28)
InChIKeyCUNUPGUAHDWYLF-UHFFFAOYSA-N
MW405.51 g/mol
LogP1.83
Rot. Bonds6

About N-[2-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethyl]-2-methyl-5-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide

N-[2-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethyl]-2-methyl-5-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 168959020) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is N-[2-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethyl]-2-methyl-5-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethyl]-2-methyl-5-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID168959020
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC NameN-[2-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethyl]-2-methyl-5-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCNc1c(C(=O)NCCc2ccc(N3CC4CC(C3)N4)cc2)[nH]c2nc(C)ncc12
InChIInChI=1S/C22H27N7O/c1-13-25-10-18-19(23-2)20(28-21(18)26-13)22(30)24-8-7-14-3-5-17(6-4-14)29-11-15-9-16(12-29)27-15/h3-6,10,15-16,23,27H,7-9,11-12H2,1-2H3,(H,24,30)(H,25,26,28)
InChIKeyCUNUPGUAHDWYLF-UHFFFAOYSA-N
XLogP1.83
TPSA97.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-5,6-dimethyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide
CID 164809933
N-[2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]phenyl]ethyl]-3-ethyl-2-methyl-7-(methylamino)thieno[2,3-b]pyrazine-6-carboxamide
CID 155277588
6-methyl-3-(methylamino)-N-[2-[4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide
CID 168959296
4-acetyl-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]pyrrolo[2,3-d][1,2]oxazole-6-carboxamide
CID 177260563
6-acetyl-3-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]thieno[2,3-b]pyrrole-4-carboxamide
CID 177260670
7-ethyl-4-(methylamino)-N-[2-(4-piperazin-1-ylphenyl)ethyl]pyrrolo[2,3-c]pyridazine-3-carboxamide
CID 177269665
3-amino-N-[2-[4-(2,8-diazaspiro[4.5]decan-2-yl)phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 146855503
3-amino-N-[2-[4-[3-(cyclopropylamino)pyrrolidin-1-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 153311077
N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-fluorophenyl]ethyl]-7-ethyl-4-(methylamino)pyrrolo[2,3-c]pyridazine-3-carboxamide
CID 177269656
3-amino-5-[(Z)-2-aminobut-1-enyl]imino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethyl]-4-methylidenethiophene-2-carboxamide
CID 155467851
5-(methylamino)-N-[2-(4-piperazin-1-ylphenyl)ethyl]furo[2,3-c]pyridazine-3-carboxamide
CID 168959392
3-amino-6-(methylamino)-N-[2-(4-piperidin-1-ylphenyl)ethyl]thieno[2,3-b]pyridine-2-carboxamide
CID 157222940

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethyl]-2-methyl-5-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[2-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethyl]-2-methyl-5-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 168959020) is N-[2-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethyl]-2-methyl-5-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[2-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethyl]-2-methyl-5-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[2-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethyl]-2-methyl-5-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide is CNc1c(C(=O)NCCc2ccc(N3CC4CC(C3)N4)cc2)[nH]c2nc(C)ncc12.
What is the InChIKey of N-[2-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethyl]-2-methyl-5-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is CUNUPGUAHDWYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O/c1-13-25-10-18-19(23-2)20(28-21(18)26-13)22(30)24-8-7-14-3-5-17(6-4-14)29-11-15-9-16(12-29)27-15/h3-6,10,15-16,23,27H,7-9,11-12H2,1-2H3,(H,24,30)(H,25,26,28).
What are the key properties of N-[2-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethyl]-2-methyl-5-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide?
N-[2-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethyl]-2-methyl-5-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 405.51 g/mol, XLogP of 1.83, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethyl]-2-methyl-5-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 168959020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).