2-butoxy-9-[(3-chloro-2,6-difluorophenyl)methyl]-N-(pyridin-3-ylmethyl)purin-6-amine

C22H21ClF2N6O — CID 44578730

IUPAC2-butoxy-9-[(3-chloro-2,6-difluorophenyl)methyl]-N-(pyridin-3-ylmethyl)purin-6-amine
SMILESCCCCOc1nc(NCc2cccnc2)c2ncn(Cc3c(F)ccc(Cl)c3F)c2n1
InChIInChI=1S/C22H21ClF2N6O/c1-2-3-9-32-22-29-20(27-11-14-5-4-8-26-10-14)19-21(30-22)31(13-28-19)12-15-17(24)7-6-16(23)18(15)25/h4-8,10,13H,2-3,9,11-12H2,1H3,(H,27,29,30)
InChIKeyPPNSWKUAQGWXCD-UHFFFAOYSA-N
MW458.90 g/mol
LogP4.99
Rot. Bonds9

About 2-butoxy-9-[(3-chloro-2,6-difluorophenyl)methyl]-N-(pyridin-3-ylmethyl)purin-6-amine

2-butoxy-9-[(3-chloro-2,6-difluorophenyl)methyl]-N-(pyridin-3-ylmethyl)purin-6-amine (PubChem CID 44578730) has the molecular formula C22H21ClF2N6O and a molecular weight of 458.90 g/mol. Its IUPAC name is 2-butoxy-9-[(3-chloro-2,6-difluorophenyl)methyl]-N-(pyridin-3-ylmethyl)purin-6-amine.

Molecular Properties

Compound Name2-butoxy-9-[(3-chloro-2,6-difluorophenyl)methyl]-N-(pyridin-3-ylmethyl)purin-6-amine
PubChem CID44578730
Molecular FormulaC22H21ClF2N6O
Molecular Weight458.90 g/mol
Exact Mass458.14
IUPAC Name2-butoxy-9-[(3-chloro-2,6-difluorophenyl)methyl]-N-(pyridin-3-ylmethyl)purin-6-amine
SMILESCCCCOc1nc(NCc2cccnc2)c2ncn(Cc3c(F)ccc(Cl)c3F)c2n1
InChIInChI=1S/C22H21ClF2N6O/c1-2-3-9-32-22-29-20(27-11-14-5-4-8-26-10-14)19-21(30-22)31(13-28-19)12-15-17(24)7-6-16(23)18(15)25/h4-8,10,13H,2-3,9,11-12H2,1H3,(H,27,29,30)
InChIKeyPPNSWKUAQGWXCD-UHFFFAOYSA-N
XLogP4.99
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butoxy-9-[(3-chloro-2,6-difluorophenyl)methyl]-N-(pyridin-3-ylmethyl)purin-6-amine?
The IUPAC name of 2-butoxy-9-[(3-chloro-2,6-difluorophenyl)methyl]-N-(pyridin-3-ylmethyl)purin-6-amine (CID 44578730) is 2-butoxy-9-[(3-chloro-2,6-difluorophenyl)methyl]-N-(pyridin-3-ylmethyl)purin-6-amine.
What is the SMILES notation for 2-butoxy-9-[(3-chloro-2,6-difluorophenyl)methyl]-N-(pyridin-3-ylmethyl)purin-6-amine?
The canonical SMILES for 2-butoxy-9-[(3-chloro-2,6-difluorophenyl)methyl]-N-(pyridin-3-ylmethyl)purin-6-amine is CCCCOc1nc(NCc2cccnc2)c2ncn(Cc3c(F)ccc(Cl)c3F)c2n1.
What is the InChIKey of 2-butoxy-9-[(3-chloro-2,6-difluorophenyl)methyl]-N-(pyridin-3-ylmethyl)purin-6-amine?
The InChIKey is PPNSWKUAQGWXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N6O/c1-2-3-9-32-22-29-20(27-11-14-5-4-8-26-10-14)19-21(30-22)31(13-28-19)12-15-17(24)7-6-16(23)18(15)25/h4-8,10,13H,2-3,9,11-12H2,1H3,(H,27,29,30).
What are the key properties of 2-butoxy-9-[(3-chloro-2,6-difluorophenyl)methyl]-N-(pyridin-3-ylmethyl)purin-6-amine?
2-butoxy-9-[(3-chloro-2,6-difluorophenyl)methyl]-N-(pyridin-3-ylmethyl)purin-6-amine has a molecular weight of 458.90 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-9-[(3-chloro-2,6-difluorophenyl)methyl]-N-(pyridin-3-ylmethyl)purin-6-amine is sourced from PubChem (CID 44578730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).