2-N,2-N-dimethyl-4-N-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

C17H27N5O — CID 164629529

IUPAC2-N,2-N-dimethyl-4-N-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine
SMILESCN(C)c1nc2c(c(N[C@@H]3COC4(CCCC4)C3)n1)CCNC2
InChIInChI=1S/C17H27N5O/c1-22(2)16-20-14-10-18-8-5-13(14)15(21-16)19-12-9-17(23-11-12)6-3-4-7-17/h12,18H,3-11H2,1-2H3,(H,19,20,21)/t12-/m0/s1
InChIKeyXMGSSFJABOZDBJ-LBPRGKRZSA-N
MW317.44 g/mol
LogP1.70
Rot. Bonds3

About 2-N,2-N-dimethyl-4-N-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

2-N,2-N-dimethyl-4-N-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine (PubChem CID 164629529) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is 2-N,2-N-dimethyl-4-N-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N,2-N-dimethyl-4-N-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine
PubChem CID164629529
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Name2-N,2-N-dimethyl-4-N-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine
SMILESCN(C)c1nc2c(c(N[C@@H]3COC4(CCCC4)C3)n1)CCNC2
InChIInChI=1S/C17H27N5O/c1-22(2)16-20-14-10-18-8-5-13(14)15(21-16)19-12-9-17(23-11-12)6-3-4-7-17/h12,18H,3-11H2,1-2H3,(H,19,20,21)/t12-/m0/s1
InChIKeyXMGSSFJABOZDBJ-LBPRGKRZSA-N
XLogP1.70
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-N,2-N-dimethyl-4-N-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-dimethyl-4-N-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N,2-N-dimethyl-4-N-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine (CID 164629529) is 2-N,2-N-dimethyl-4-N-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N,2-N-dimethyl-4-N-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N,2-N-dimethyl-4-N-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine is CN(C)c1nc2c(c(N[C@@H]3COC4(CCCC4)C3)n1)CCNC2.
What is the InChIKey of 2-N,2-N-dimethyl-4-N-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine?
The InChIKey is XMGSSFJABOZDBJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H27N5O/c1-22(2)16-20-14-10-18-8-5-13(14)15(21-16)19-12-9-17(23-11-12)6-3-4-7-17/h12,18H,3-11H2,1-2H3,(H,19,20,21)/t12-/m0/s1.
What are the key properties of 2-N,2-N-dimethyl-4-N-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine?
2-N,2-N-dimethyl-4-N-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine has a molecular weight of 317.44 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-dimethyl-4-N-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 164629529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).