3-chloro-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine

C19H20ClF2N7O — CID 122536053

IUPAC3-chloro-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine
SMILESCC1(C)OCCn2c1nc1c(N3CCC(F)(F)C3)nc(-c3cnc(N)c(Cl)c3)nc12
InChIInChI=1S/C19H20ClF2N7O/c1-18(2)17-25-12-15(28-4-3-19(21,22)9-28)26-14(10-7-11(20)13(23)24-8-10)27-16(12)29(17)5-6-30-18/h7-8H,3-6,9H2,1-2H3,(H2,23,24)
InChIKeyKXVYQVRFGHPXTL-UHFFFAOYSA-N
MW435.87 g/mol
LogP3.23
Rot. Bonds2

About 3-chloro-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine

3-chloro-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine (PubChem CID 122536053) has the molecular formula C19H20ClF2N7O and a molecular weight of 435.87 g/mol. Its IUPAC name is 3-chloro-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-chloro-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine
PubChem CID122536053
Molecular FormulaC19H20ClF2N7O
Molecular Weight435.87 g/mol
Exact Mass435.14
IUPAC Name3-chloro-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine
SMILESCC1(C)OCCn2c1nc1c(N3CCC(F)(F)C3)nc(-c3cnc(N)c(Cl)c3)nc12
InChIInChI=1S/C19H20ClF2N7O/c1-18(2)17-25-12-15(28-4-3-19(21,22)9-28)26-14(10-7-11(20)13(23)24-8-10)27-16(12)29(17)5-6-30-18/h7-8H,3-6,9H2,1-2H3,(H2,23,24)
InChIKeyKXVYQVRFGHPXTL-UHFFFAOYSA-N
XLogP3.23
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.87
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-chloro-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine?
The IUPAC name of 3-chloro-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine (CID 122536053) is 3-chloro-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine.
What is the SMILES notation for 3-chloro-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine?
The canonical SMILES for 3-chloro-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine is CC1(C)OCCn2c1nc1c(N3CCC(F)(F)C3)nc(-c3cnc(N)c(Cl)c3)nc12.
What is the InChIKey of 3-chloro-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine?
The InChIKey is KXVYQVRFGHPXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF2N7O/c1-18(2)17-25-12-15(28-4-3-19(21,22)9-28)26-14(10-7-11(20)13(23)24-8-10)27-16(12)29(17)5-6-30-18/h7-8H,3-6,9H2,1-2H3,(H2,23,24).
What are the key properties of 3-chloro-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine?
3-chloro-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine has a molecular weight of 435.87 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine is sourced from PubChem (CID 122536053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).