[(3R,4R)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-(azepan-1-ylmethyl)pyrrolidin-3-yl]methanol

C17H30N6O — CID 72925475

IUPAC[(3R,4R)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-(azepan-1-ylmethyl)pyrrolidin-3-yl]methanol
SMILESCNc1cc(N2C[C@@H](CN3CCCCCC3)[C@@H](CO)C2)nc(N)n1
InChIInChI=1S/C17H30N6O/c1-19-15-8-16(21-17(18)20-15)23-10-13(14(11-23)12-24)9-22-6-4-2-3-5-7-22/h8,13-14,24H,2-7,9-12H2,1H3,(H3,18,19,20,21)/t13-,14-/m1/s1
InChIKeyYDMXMGNSFDPIEN-ZIAGYGMSSA-N
MW334.47 g/mol
LogP1.02
Rot. Bonds5

About [(3R,4R)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-(azepan-1-ylmethyl)pyrrolidin-3-yl]methanol

[(3R,4R)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-(azepan-1-ylmethyl)pyrrolidin-3-yl]methanol (PubChem CID 72925475) has the molecular formula C17H30N6O and a molecular weight of 334.47 g/mol. Its IUPAC name is [(3R,4R)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-(azepan-1-ylmethyl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-(azepan-1-ylmethyl)pyrrolidin-3-yl]methanol
PubChem CID72925475
Molecular FormulaC17H30N6O
Molecular Weight334.47 g/mol
Exact Mass334.25
IUPAC Name[(3R,4R)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-(azepan-1-ylmethyl)pyrrolidin-3-yl]methanol
SMILESCNc1cc(N2C[C@@H](CN3CCCCCC3)[C@@H](CO)C2)nc(N)n1
InChIInChI=1S/C17H30N6O/c1-19-15-8-16(21-17(18)20-15)23-10-13(14(11-23)12-24)9-22-6-4-2-3-5-7-22/h8,13-14,24H,2-7,9-12H2,1H3,(H3,18,19,20,21)/t13-,14-/m1/s1
InChIKeyYDMXMGNSFDPIEN-ZIAGYGMSSA-N
XLogP1.02
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(3R,4R)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-(azepan-1-ylmethyl)pyrrolidin-3-yl]methanol with MolForge

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Related Compounds

[1-(2-aminopyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 156607349
2-[4-[2-amino-6-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanol
CID 107226786
1-[2-amino-6-(methylamino)pyrimidin-4-yl]piperidine-3-carboxamide
CID 80756026
2-[[2-amino-6-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl]amino]ethanol
CID 86283680
[(2R)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 122491334
4-N-methyl-6-thiomorpholin-4-ylpyrimidine-2,4-diamine
CID 80765741
4-N-methyl-6-morpholin-4-ylpyrimidine-2,4-diamine
CID 80767642
2-[(2-amino-6-piperidin-1-ylpyrimidin-4-yl)amino]ethanol
CID 22613293
[(3R,4R)-1-(5-ethyl-2-methylpyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70779426
4-N-methyl-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pyrimidine-2,4-diamine
CID 80848559
6-(2-cyclopentylpyrrolidin-1-yl)-4-N-methylpyrimidine-2,4-diamine
CID 80819254
[4-[2-amino-6-(methylamino)pyrimidin-4-yl]-5-methylmorpholin-2-yl]methanol
CID 81216913

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-(azepan-1-ylmethyl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-(azepan-1-ylmethyl)pyrrolidin-3-yl]methanol (CID 72925475) is [(3R,4R)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-(azepan-1-ylmethyl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-(azepan-1-ylmethyl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-(azepan-1-ylmethyl)pyrrolidin-3-yl]methanol is CNc1cc(N2C[C@@H](CN3CCCCCC3)[C@@H](CO)C2)nc(N)n1.
What is the InChIKey of [(3R,4R)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-(azepan-1-ylmethyl)pyrrolidin-3-yl]methanol?
The InChIKey is YDMXMGNSFDPIEN-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H30N6O/c1-19-15-8-16(21-17(18)20-15)23-10-13(14(11-23)12-24)9-22-6-4-2-3-5-7-22/h8,13-14,24H,2-7,9-12H2,1H3,(H3,18,19,20,21)/t13-,14-/m1/s1.
What are the key properties of [(3R,4R)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-(azepan-1-ylmethyl)pyrrolidin-3-yl]methanol?
[(3R,4R)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-(azepan-1-ylmethyl)pyrrolidin-3-yl]methanol has a molecular weight of 334.47 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-(azepan-1-ylmethyl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 72925475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).