(4aS,8R,8aS)-N-methyl-6-propan-2-yl-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine

C17H28N4O — CID 97364613

IUPAC(4aS,8R,8aS)-N-methyl-6-propan-2-yl-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine
SMILESCC(C)N1C[C@@H]2CCCO[C@@H]2[C@H](N(C)Cc2cncnc2)C1
InChIInChI=1S/C17H28N4O/c1-13(2)21-10-15-5-4-6-22-17(15)16(11-21)20(3)9-14-7-18-12-19-8-14/h7-8,12-13,15-17H,4-6,9-11H2,1-3H3/t15-,16+,17-/m0/s1
InChIKeyUHGDJPIOHGSDAN-BBWFWOEESA-N
MW304.44 g/mol
LogP1.80
Rot. Bonds4

About (4aS,8R,8aS)-N-methyl-6-propan-2-yl-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine

(4aS,8R,8aS)-N-methyl-6-propan-2-yl-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine (PubChem CID 97364613) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is (4aS,8R,8aS)-N-methyl-6-propan-2-yl-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine.

Molecular Properties

Compound Name(4aS,8R,8aS)-N-methyl-6-propan-2-yl-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine
PubChem CID97364613
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name(4aS,8R,8aS)-N-methyl-6-propan-2-yl-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine
SMILESCC(C)N1C[C@@H]2CCCO[C@@H]2[C@H](N(C)Cc2cncnc2)C1
InChIInChI=1S/C17H28N4O/c1-13(2)21-10-15-5-4-6-22-17(15)16(11-21)20(3)9-14-7-18-12-19-8-14/h7-8,12-13,15-17H,4-6,9-11H2,1-3H3/t15-,16+,17-/m0/s1
InChIKeyUHGDJPIOHGSDAN-BBWFWOEESA-N
XLogP1.80
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,8R,8aS)-N-methyl-6-propan-2-yl-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine with MolForge

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Related Compounds

(3S,3aS,7aR)-1-(cyclopropylmethyl)-N-methyl-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
CID 97461402
5-[[4-(2-Methoxyethyl)piperazin-1-yl]methyl]-2-(2-methyloxan-2-yl)pyrimidine
CID 110118038
5-{[(4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-morpholin-4-yloctahydroisoquinolin-2(1H)-yl]methyl}-N,N-dimethylpyrimidin-2-amine
CID 72871291
2-(2-methylcyclohexyl)oxy-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]ethanamine
CID 75427049
2-(5-Fluoropyrimidin-2-yl)-7-(methoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 20654291
(7R)-2-(5-fluoropyrimidin-2-yl)-7-(methoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 59912614
(7R,9aS)-2-(5-fluoropyrimidin-2-yl)-7-(methoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 71194976
2-[[(4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine
CID 97363514
2-[[(4aR,8aR)-6-(5-fluoropyrimidin-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine
CID 97363515
2-[[(4aS,8aS)-6-(5-fluoropyrimidin-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine
CID 97363516
2-[[(4aR,8aS)-6-(5-fluoropyrimidin-2-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine
CID 97363517
(4aS,8R,8aS)-N,N-diethyl-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine
CID 97364490

Frequently Asked Questions

What is the IUPAC name of (4aS,8R,8aS)-N-methyl-6-propan-2-yl-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine?
The IUPAC name of (4aS,8R,8aS)-N-methyl-6-propan-2-yl-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine (CID 97364613) is (4aS,8R,8aS)-N-methyl-6-propan-2-yl-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine.
What is the SMILES notation for (4aS,8R,8aS)-N-methyl-6-propan-2-yl-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine?
The canonical SMILES for (4aS,8R,8aS)-N-methyl-6-propan-2-yl-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine is CC(C)N1C[C@@H]2CCCO[C@@H]2[C@H](N(C)Cc2cncnc2)C1.
What is the InChIKey of (4aS,8R,8aS)-N-methyl-6-propan-2-yl-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine?
The InChIKey is UHGDJPIOHGSDAN-BBWFWOEESA-N. The full InChI is InChI=1S/C17H28N4O/c1-13(2)21-10-15-5-4-6-22-17(15)16(11-21)20(3)9-14-7-18-12-19-8-14/h7-8,12-13,15-17H,4-6,9-11H2,1-3H3/t15-,16+,17-/m0/s1.
What are the key properties of (4aS,8R,8aS)-N-methyl-6-propan-2-yl-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine?
(4aS,8R,8aS)-N-methyl-6-propan-2-yl-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine has a molecular weight of 304.44 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aS)-N-methyl-6-propan-2-yl-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine is sourced from PubChem (CID 97364613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).