4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrimidin-2-amine

C19H31N5 — CID 67087373

IUPAC4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrimidin-2-amine
SMILESCN[C@@H]1CCN(c2ccnc(N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)n2)C1
InChIInChI=1S/C19H31N5/c1-12-15-9-13(19(15,2)3)10-16(12)22-18-21-7-5-17(23-18)24-8-6-14(11-24)20-4/h5,7,12-16,20H,6,8-11H2,1-4H3,(H,21,22,23)/t12-,13+,14+,15-,16-/m0/s1
InChIKeyZZOXQQOMBIZPSH-OTJKEOIZSA-N
MW329.49 g/mol
LogP2.76
Rot. Bonds4

About 4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrimidin-2-amine

4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrimidin-2-amine (PubChem CID 67087373) has the molecular formula C19H31N5 and a molecular weight of 329.49 g/mol. Its IUPAC name is 4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrimidin-2-amine
PubChem CID67087373
Molecular FormulaC19H31N5
Molecular Weight329.49 g/mol
Exact Mass329.26
IUPAC Name4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrimidin-2-amine
SMILESCN[C@@H]1CCN(c2ccnc(N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)n2)C1
InChIInChI=1S/C19H31N5/c1-12-15-9-13(19(15,2)3)10-16(12)22-18-21-7-5-17(23-18)24-8-6-14(11-24)20-4/h5,7,12-16,20H,6,8-11H2,1-4H3,(H,21,22,23)/t12-,13+,14+,15-,16-/m0/s1
InChIKeyZZOXQQOMBIZPSH-OTJKEOIZSA-N
XLogP2.76
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrimidin-2-amine with MolForge

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Related Compounds

4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyridin-2-amine
CID 67087675
N-cyclopentyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine
CID 58227252
N-(2-bicyclo[2.2.1]heptanyl)-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine
CID 58227148
2-methyl-1-[[4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]amino]propan-2-ol
CID 58227103
4-[(3S)-3-aminopyrrolidin-1-yl]-N-[(1S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyridin-2-amine
CID 66815761
(3R)-N-methyl-1-(2-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-amine
CID 118720438
N-cyclohexyl-4-(4-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112884924
N-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyridin-2-amine
CID 67087592
N-[1-(2-cyclopropylpyrimidin-4-yl)pyrrolidin-3-yl]-4-morpholin-4-ylpyrimidin-2-amine
CID 171996646
4-(4-methylpiperazin-1-yl)-N-[(1S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyridin-2-amine
CID 58227229
4-(3-aminopyrrolidin-1-yl)-N-cyclobutylpyrimidin-2-amine
CID 76709122
4-[(3S)-3-aminopyrrolidin-1-yl]-N-(3-bicyclo[4.2.0]octanyl)pyrimidin-2-amine
CID 90160188

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrimidin-2-amine?
The IUPAC name of 4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrimidin-2-amine (CID 67087373) is 4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrimidin-2-amine?
The canonical SMILES for 4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrimidin-2-amine is CN[C@@H]1CCN(c2ccnc(N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)n2)C1.
What is the InChIKey of 4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrimidin-2-amine?
The InChIKey is ZZOXQQOMBIZPSH-OTJKEOIZSA-N. The full InChI is InChI=1S/C19H31N5/c1-12-15-9-13(19(15,2)3)10-16(12)22-18-21-7-5-17(23-18)24-8-6-14(11-24)20-4/h5,7,12-16,20H,6,8-11H2,1-4H3,(H,21,22,23)/t12-,13+,14+,15-,16-/m0/s1.
What are the key properties of 4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrimidin-2-amine?
4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrimidin-2-amine has a molecular weight of 329.49 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyrimidin-2-amine is sourced from PubChem (CID 67087373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).