N-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyridin-2-amine

C20H32N4 — CID 67087592

IUPACN-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyridin-2-amine
SMILESCN[C@H]1CCN(c2ccnc(NC[C@H]3CC[C@H]4C[C@@H]3C4(C)C)c2)C1
InChIInChI=1S/C20H32N4/c1-20(2)15-5-4-14(18(20)10-15)12-23-19-11-17(6-8-22-19)24-9-7-16(13-24)21-3/h6,8,11,14-16,18,21H,4-5,7,9-10,12-13H2,1-3H3,(H,22,23)/t14-,15+,16+,18+/m1/s1
InChIKeyKHDJETBIAHBJSZ-CVYDXHPNSA-N
MW328.50 g/mol
LogP3.36
Rot. Bonds5

About N-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyridin-2-amine

N-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyridin-2-amine (PubChem CID 67087592) has the molecular formula C20H32N4 and a molecular weight of 328.50 g/mol. Its IUPAC name is N-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyridin-2-amine
PubChem CID67087592
Molecular FormulaC20H32N4
Molecular Weight328.50 g/mol
Exact Mass328.26
IUPAC NameN-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyridin-2-amine
SMILESCN[C@H]1CCN(c2ccnc(NC[C@H]3CC[C@H]4C[C@@H]3C4(C)C)c2)C1
InChIInChI=1S/C20H32N4/c1-20(2)15-5-4-14(18(20)10-15)12-23-19-11-17(6-8-22-19)24-9-7-16(13-24)21-3/h6,8,11,14-16,18,21H,4-5,7,9-10,12-13H2,1-3H3,(H,22,23)/t14-,15+,16+,18+/m1/s1
InChIKeyKHDJETBIAHBJSZ-CVYDXHPNSA-N
XLogP3.36
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyridin-2-amine?
The IUPAC name of 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) is N-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyridin-2-amine.
What is the SMILES notation for N-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyridin-2-amine?
The canonical SMILES for N-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyridin-2-amine is CN[C@H]1CCN(c2ccnc(NC[C@H]3CC[C@H]4C[C@@H]3C4(C)C)c2)C1.
What is the InChIKey of N-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyridin-2-amine?
The InChIKey is KHDJETBIAHBJSZ-CVYDXHPNSA-N. The full InChI is InChI=1S/C20H32N4/c1-20(2)15-5-4-14(18(20)10-15)12-23-19-11-17(6-8-22-19)24-9-7-16(13-24)21-3/h6,8,11,14-16,18,21H,4-5,7,9-10,12-13H2,1-3H3,(H,22,23)/t14-,15+,16+,18+/m1/s1.
What are the key properties of N-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyridin-2-amine?
N-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyridin-2-amine has a molecular weight of 328.50 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyridin-2-amine is sourced from PubChem (CID 67087592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).