4-[(3S)-3-aminopyrrolidin-1-yl]-N-[(1S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyridin-2-amine

C19H30N4 — CID 66815761

IUPAC4-[(3S)-3-aminopyrrolidin-1-yl]-N-[(1S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyridin-2-amine
SMILESCC1C(Nc2cc(N3CC[C@H](N)C3)ccn2)C[C@@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C19H30N4/c1-12-16-8-13(19(16,2)3)9-17(12)22-18-10-15(4-6-21-18)23-7-5-14(20)11-23/h4,6,10,12-14,16-17H,5,7-9,11,20H2,1-3H3,(H,21,22)/t12?,13-,14-,16-,17?/m0/s1
InChIKeyNKOTYNXCBIUUFN-CZCUKBCQSA-N
MW314.48 g/mol
LogP3.10
Rot. Bonds3

About 4-[(3S)-3-aminopyrrolidin-1-yl]-N-[(1S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyridin-2-amine

4-[(3S)-3-aminopyrrolidin-1-yl]-N-[(1S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyridin-2-amine (PubChem CID 66815761) has the molecular formula C19H30N4 and a molecular weight of 314.48 g/mol. Its IUPAC name is 4-[(3S)-3-aminopyrrolidin-1-yl]-N-[(1S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyridin-2-amine.

Molecular Properties

Compound Name4-[(3S)-3-aminopyrrolidin-1-yl]-N-[(1S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyridin-2-amine
PubChem CID66815761
Molecular FormulaC19H30N4
Molecular Weight314.48 g/mol
Exact Mass314.25
IUPAC Name4-[(3S)-3-aminopyrrolidin-1-yl]-N-[(1S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyridin-2-amine
SMILESCC1C(Nc2cc(N3CC[C@H](N)C3)ccn2)C[C@@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C19H30N4/c1-12-16-8-13(19(16,2)3)9-17(12)22-18-10-15(4-6-21-18)23-7-5-14(20)11-23/h4,6,10,12-14,16-17H,5,7-9,11,20H2,1-3H3,(H,21,22)/t12?,13-,14-,16-,17?/m0/s1
InChIKeyNKOTYNXCBIUUFN-CZCUKBCQSA-N
XLogP3.10
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-aminopyrrolidin-1-yl]-N-[(1S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyridin-2-amine?
The IUPAC name of 4-[(3S)-3-aminopyrrolidin-1-yl]-N-[(1S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyridin-2-amine (CID 66815761) is 4-[(3S)-3-aminopyrrolidin-1-yl]-N-[(1S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyridin-2-amine.
What is the SMILES notation for 4-[(3S)-3-aminopyrrolidin-1-yl]-N-[(1S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyridin-2-amine?
The canonical SMILES for 4-[(3S)-3-aminopyrrolidin-1-yl]-N-[(1S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyridin-2-amine is CC1C(Nc2cc(N3CC[C@H](N)C3)ccn2)C[C@@H]2C[C@@H]1C2(C)C.
What is the InChIKey of 4-[(3S)-3-aminopyrrolidin-1-yl]-N-[(1S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyridin-2-amine?
The InChIKey is NKOTYNXCBIUUFN-CZCUKBCQSA-N. The full InChI is InChI=1S/C19H30N4/c1-12-16-8-13(19(16,2)3)9-17(12)22-18-10-15(4-6-21-18)23-7-5-14(20)11-23/h4,6,10,12-14,16-17H,5,7-9,11,20H2,1-3H3,(H,21,22)/t12?,13-,14-,16-,17?/m0/s1.
What are the key properties of 4-[(3S)-3-aminopyrrolidin-1-yl]-N-[(1S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyridin-2-amine?
4-[(3S)-3-aminopyrrolidin-1-yl]-N-[(1S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyridin-2-amine has a molecular weight of 314.48 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-aminopyrrolidin-1-yl]-N-[(1S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyridin-2-amine is sourced from PubChem (CID 66815761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).