6-chloro-N-[[4-[[2-fluoro-6-(pyridin-3-ylmethylamino)purin-9-yl]methyl]phenyl]methyl]-2-methylpyrazolo[3,4-d]pyrimidin-4-amine

C25H21ClFN11 — CID 146289671

IUPAC6-chloro-N-[[4-[[2-fluoro-6-(pyridin-3-ylmethylamino)purin-9-yl]methyl]phenyl]methyl]-2-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1cc2c(NCc3ccc(Cn4cnc5c(NCc6cccnc6)nc(F)nc54)cc3)nc(Cl)nc2n1
InChIInChI=1S/C25H21ClFN11/c1-37-13-18-20(32-24(26)33-21(18)36-37)29-10-15-4-6-16(7-5-15)12-38-14-31-19-22(34-25(27)35-23(19)38)30-11-17-3-2-8-28-9-17/h2-9,13-14H,10-12H2,1H3,(H,30,34,35)(H,29,32,33,36)
InChIKeyGMMBAYMTVCCRRY-UHFFFAOYSA-N
MW529.97 g/mol
LogP3.96
Rot. Bonds8

About 6-chloro-N-[[4-[[2-fluoro-6-(pyridin-3-ylmethylamino)purin-9-yl]methyl]phenyl]methyl]-2-methylpyrazolo[3,4-d]pyrimidin-4-amine

6-chloro-N-[[4-[[2-fluoro-6-(pyridin-3-ylmethylamino)purin-9-yl]methyl]phenyl]methyl]-2-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 146289671) has the molecular formula C25H21ClFN11 and a molecular weight of 529.97 g/mol. Its IUPAC name is 6-chloro-N-[[4-[[2-fluoro-6-(pyridin-3-ylmethylamino)purin-9-yl]methyl]phenyl]methyl]-2-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[[4-[[2-fluoro-6-(pyridin-3-ylmethylamino)purin-9-yl]methyl]phenyl]methyl]-2-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID146289671
Molecular FormulaC25H21ClFN11
Molecular Weight529.97 g/mol
Exact Mass529.17
IUPAC Name6-chloro-N-[[4-[[2-fluoro-6-(pyridin-3-ylmethylamino)purin-9-yl]methyl]phenyl]methyl]-2-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1cc2c(NCc3ccc(Cn4cnc5c(NCc6cccnc6)nc(F)nc54)cc3)nc(Cl)nc2n1
InChIInChI=1S/C25H21ClFN11/c1-37-13-18-20(32-24(26)33-21(18)36-37)29-10-15-4-6-16(7-5-15)12-38-14-31-19-22(34-25(27)35-23(19)38)30-11-17-3-2-8-28-9-17/h2-9,13-14H,10-12H2,1H3,(H,30,34,35)(H,29,32,33,36)
InChIKeyGMMBAYMTVCCRRY-UHFFFAOYSA-N
XLogP3.96
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.97
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 6-chloro-N-[[4-[[2-fluoro-6-(pyridin-3-ylmethylamino)purin-9-yl]methyl]phenyl]methyl]-2-methylpyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

2-fluoro-9-(111C)methyl-N-(pyridin-3-ylmethyl)purin-6-amine
CID 140906921
6-[(4-chlorophenyl)methylamino]-9-(pyridin-3-ylmethyl)purine-2-carbonitrile
CID 24778443
N-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 24777798
N-benzyl-2-chloro-9-[(2,6-difluoro-3-methylphenyl)methyl]purin-6-amine
CID 89199326
N-benzyl-9-[(1-benzyltriazol-4-yl)methyl]-2-chloropurin-6-amine
CID 56683479
N-benzyl-2-chloro-9-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 24777799
2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117088689
4-[2-[[2-(pyridin-3-ylmethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
CID 117082814
4-[[2-chloro-6-[(4-methoxyphenyl)methylamino]purin-9-yl]methyl]benzamide
CID 121390711
(2R)-2-[[4-(benzylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]butan-1-ol;N-benzyl-6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-9-methylpurin-6-amine
CID 161165888
2-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-9-propan-2-ylpurin-6-amine
CID 59279636
2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-9-propylpurin-6-amine
CID 18002244

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[[4-[[2-fluoro-6-(pyridin-3-ylmethylamino)purin-9-yl]methyl]phenyl]methyl]-2-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[[4-[[2-fluoro-6-(pyridin-3-ylmethylamino)purin-9-yl]methyl]phenyl]methyl]-2-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 146289671) is 6-chloro-N-[[4-[[2-fluoro-6-(pyridin-3-ylmethylamino)purin-9-yl]methyl]phenyl]methyl]-2-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[[4-[[2-fluoro-6-(pyridin-3-ylmethylamino)purin-9-yl]methyl]phenyl]methyl]-2-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[[4-[[2-fluoro-6-(pyridin-3-ylmethylamino)purin-9-yl]methyl]phenyl]methyl]-2-methylpyrazolo[3,4-d]pyrimidin-4-amine is Cn1cc2c(NCc3ccc(Cn4cnc5c(NCc6cccnc6)nc(F)nc54)cc3)nc(Cl)nc2n1.
What is the InChIKey of 6-chloro-N-[[4-[[2-fluoro-6-(pyridin-3-ylmethylamino)purin-9-yl]methyl]phenyl]methyl]-2-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is GMMBAYMTVCCRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN11/c1-37-13-18-20(32-24(26)33-21(18)36-37)29-10-15-4-6-16(7-5-15)12-38-14-31-19-22(34-25(27)35-23(19)38)30-11-17-3-2-8-28-9-17/h2-9,13-14H,10-12H2,1H3,(H,30,34,35)(H,29,32,33,36).
What are the key properties of 6-chloro-N-[[4-[[2-fluoro-6-(pyridin-3-ylmethylamino)purin-9-yl]methyl]phenyl]methyl]-2-methylpyrazolo[3,4-d]pyrimidin-4-amine?
6-chloro-N-[[4-[[2-fluoro-6-(pyridin-3-ylmethylamino)purin-9-yl]methyl]phenyl]methyl]-2-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 529.97 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[[4-[[2-fluoro-6-(pyridin-3-ylmethylamino)purin-9-yl]methyl]phenyl]methyl]-2-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 146289671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).