3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-cyclopropylphenyl]-N-cyclopropylpyrrolidine-3-carboxamide

C23H27ClN8O — CID 169083456

IUPAC3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-cyclopropylphenyl]-N-cyclopropylpyrrolidine-3-carboxamide
SMILESNc1ncnc2c1ncn2Cc1c(N2CCC(N)(C(=O)NC3CC3)C2)ccc(Cl)c1C1CC1
InChIInChI=1S/C23H27ClN8O/c24-16-5-6-17(31-8-7-23(26,10-31)22(33)30-14-3-4-14)15(18(16)13-1-2-13)9-32-12-29-19-20(25)27-11-28-21(19)32/h5-6,11-14H,1-4,7-10,26H2,(H,30,33)(H2,25,27,28)
InChIKeyKOZWANNQMFSSHP-UHFFFAOYSA-N
MW466.98 g/mol
LogP2.17
Rot. Bonds6

About 3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-cyclopropylphenyl]-N-cyclopropylpyrrolidine-3-carboxamide

3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-cyclopropylphenyl]-N-cyclopropylpyrrolidine-3-carboxamide (PubChem CID 169083456) has the molecular formula C23H27ClN8O and a molecular weight of 466.98 g/mol. Its IUPAC name is 3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-cyclopropylphenyl]-N-cyclopropylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-cyclopropylphenyl]-N-cyclopropylpyrrolidine-3-carboxamide
PubChem CID169083456
Molecular FormulaC23H27ClN8O
Molecular Weight466.98 g/mol
Exact Mass466.20
IUPAC Name3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-cyclopropylphenyl]-N-cyclopropylpyrrolidine-3-carboxamide
SMILESNc1ncnc2c1ncn2Cc1c(N2CCC(N)(C(=O)NC3CC3)C2)ccc(Cl)c1C1CC1
InChIInChI=1S/C23H27ClN8O/c24-16-5-6-17(31-8-7-23(26,10-31)22(33)30-14-3-4-14)15(18(16)13-1-2-13)9-32-12-29-19-20(25)27-11-28-21(19)32/h5-6,11-14H,1-4,7-10,26H2,(H,30,33)(H2,25,27,28)
InChIKeyKOZWANNQMFSSHP-UHFFFAOYSA-N
XLogP2.17
TPSA127.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.98
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-(methoxymethyl)phenyl]-N-cyclopropylpyrrolidine-3-carboxamide
CID 174236942
3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-N-cyclopropylpyrrolidine-3-carboxamide
CID 174236913
3-amino-1-[6-[(6-aminopurin-9-yl)methyl]-5-bromo-4-chloro-2,3-dihydro-1-benzofuran-7-yl]-N-cyclopropylpyrrolidine-3-carboxamide
CID 174237024
9-[[6-(3-aminopyrrolidin-1-yl)-3-chloro-2-ethylphenyl]methyl]purin-6-amine;cyclopropanamine;formaldehyde
CID 156707213
3-[3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-ethylphenyl]pyrrolidin-3-yl]-N-ethylpropanamide
CID 174236879
tert-butyl N-[9-[[4-chloro-2-[(3S)-3-(cyclopropylcarbamoyl)-3-methylpyrrolidin-1-yl]-6-ethylphenyl]methyl]purin-6-yl]carbamate
CID 167549175
tert-butyl N-[9-[[4-chloro-6-[(3R)-3-(cyclopropylcarbamoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-ethenyl-3-fluorophenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 156707204
9-[[6-(3-aminopyrrolidin-1-yl)-1-benzofuran-7-yl]methyl]purin-6-amine
CID 156707224
9-[(2-chloro-6-fluorophenyl)methyl]purin-6-(15N)amine
CID 172677263
5-[(6-aminopurin-9-yl)methyl]thiophene-2-carboxylic acid
CID 63377975
4-[(6-aminopurin-9-yl)methyl]-3-chlorobenzamide
CID 102669744
9-[[6-(3-aminopyrrolidin-1-yl)-3-fluoro-2-(trifluoromethyl)phenyl]methyl]purin-6-amine;benzene
CID 156707193

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-cyclopropylphenyl]-N-cyclopropylpyrrolidine-3-carboxamide?
The IUPAC name of 3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-cyclopropylphenyl]-N-cyclopropylpyrrolidine-3-carboxamide (CID 169083456) is 3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-cyclopropylphenyl]-N-cyclopropylpyrrolidine-3-carboxamide.
What is the SMILES notation for 3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-cyclopropylphenyl]-N-cyclopropylpyrrolidine-3-carboxamide?
The canonical SMILES for 3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-cyclopropylphenyl]-N-cyclopropylpyrrolidine-3-carboxamide is Nc1ncnc2c1ncn2Cc1c(N2CCC(N)(C(=O)NC3CC3)C2)ccc(Cl)c1C1CC1.
What is the InChIKey of 3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-cyclopropylphenyl]-N-cyclopropylpyrrolidine-3-carboxamide?
The InChIKey is KOZWANNQMFSSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN8O/c24-16-5-6-17(31-8-7-23(26,10-31)22(33)30-14-3-4-14)15(18(16)13-1-2-13)9-32-12-29-19-20(25)27-11-28-21(19)32/h5-6,11-14H,1-4,7-10,26H2,(H,30,33)(H2,25,27,28).
What are the key properties of 3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-cyclopropylphenyl]-N-cyclopropylpyrrolidine-3-carboxamide?
3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-cyclopropylphenyl]-N-cyclopropylpyrrolidine-3-carboxamide has a molecular weight of 466.98 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-cyclopropylphenyl]-N-cyclopropylpyrrolidine-3-carboxamide is sourced from PubChem (CID 169083456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).