9-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one

C19H20Cl2N6O — CID 42606635

IUPAC9-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(NC[C@@H]3CCNC3)nc2n1C1CCc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C19H20Cl2N6O/c20-11-5-13-12(14(21)6-11)1-2-16(13)27-17-15(25-19(27)28)9-24-18(26-17)23-8-10-3-4-22-7-10/h5-6,9-10,16,22H,1-4,7-8H2,(H,25,28)(H,23,24,26)/t10-,16?/m1/s1
InChIKeyHQIFOBJPMFFYOG-HQNRFAHOSA-N
MW419.32 g/mol
LogP2.98
Rot. Bonds4

About 9-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one

9-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one (PubChem CID 42606635) has the molecular formula C19H20Cl2N6O and a molecular weight of 419.32 g/mol. Its IUPAC name is 9-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one.

Molecular Properties

Compound Name9-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
PubChem CID42606635
Molecular FormulaC19H20Cl2N6O
Molecular Weight419.32 g/mol
Exact Mass418.11
IUPAC Name9-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(NC[C@@H]3CCNC3)nc2n1C1CCc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C19H20Cl2N6O/c20-11-5-13-12(14(21)6-11)1-2-16(13)27-17-15(25-19(27)28)9-24-18(26-17)23-8-10-3-4-22-7-10/h5-6,9-10,16,22H,1-4,7-8H2,(H,25,28)(H,23,24,26)/t10-,16?/m1/s1
InChIKeyHQIFOBJPMFFYOG-HQNRFAHOSA-N
XLogP2.98
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

9-[(2,6-dichlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
CID 59705256
9-[(2-chlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
CID 24821843
9-[(3-chlorophenyl)methyl]-2-(piperidin-4-ylmethylamino)-7H-purin-8-one
CID 59705191
9-[(2-fluorophenyl)methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one
CID 59705266
9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one
CID 24821847
9-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
CID 70952096
9-[[5-(propan-2-ylamino)-2-(trifluoromethoxy)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
CID 70952013
4-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidin-2-amine
CID 97163818
9-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-(piperidin-3-ylmethylamino)-7H-purin-8-one
CID 59705221
5-methyl-N-(pyrrolidin-3-ylmethyl)pyrimidin-2-amine
CID 80563182
6-chloro-N-[[(3R)-pyrrolidin-3-yl]methyl]-1H-indol-2-amine;hydrochloride
CID 141253343
5-chloro-3-nitro-N-[[(3R)-pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 71008237

Frequently Asked Questions

What is the IUPAC name of 9-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one?
The IUPAC name of 9-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one (CID 42606635) is 9-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one.
What is the SMILES notation for 9-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one?
The canonical SMILES for 9-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one is O=c1[nH]c2cnc(NC[C@@H]3CCNC3)nc2n1C1CCc2c(Cl)cc(Cl)cc21.
What is the InChIKey of 9-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one?
The InChIKey is HQIFOBJPMFFYOG-HQNRFAHOSA-N. The full InChI is InChI=1S/C19H20Cl2N6O/c20-11-5-13-12(14(21)6-11)1-2-16(13)27-17-15(25-19(27)28)9-24-18(26-17)23-8-10-3-4-22-7-10/h5-6,9-10,16,22H,1-4,7-8H2,(H,25,28)(H,23,24,26)/t10-,16?/m1/s1.
What are the key properties of 9-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one?
9-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one has a molecular weight of 419.32 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,6-dichloro-2,3-dihydro-1H-inden-1-yl)-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one is sourced from PubChem (CID 42606635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).