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

C20H32N4 — CID 58227229

IUPAC4-(4-methylpiperazin-1-yl)-N-[(1S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyridin-2-amine
SMILESCC1C(Nc2cc(N3CCN(C)CC3)ccn2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C20H32N4/c1-14-17-11-15(20(17,2)3)12-18(14)22-19-13-16(5-6-21-19)24-9-7-23(4)8-10-24/h5-6,13-15,17-18H,7-12H2,1-4H3,(H,21,22)/t14?,15-,17+,18?/m1/s1
InChIKeyPYGPJEIQBZAFSY-AUCMRZJMSA-N
MW328.50 g/mol
LogP3.32
Rot. Bonds3

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

4-(4-methylpiperazin-1-yl)-N-[(1S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyridin-2-amine (PubChem CID 58227229) has the molecular formula C20H32N4 and a molecular weight of 328.50 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-N-[(1S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyridin-2-amine.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-N-[(1S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyridin-2-amine
PubChem CID58227229
Molecular FormulaC20H32N4
Molecular Weight328.50 g/mol
Exact Mass328.26
IUPAC Name4-(4-methylpiperazin-1-yl)-N-[(1S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyridin-2-amine
SMILESCC1C(Nc2cc(N3CCN(C)CC3)ccn2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C20H32N4/c1-14-17-11-15(20(17,2)3)12-18(14)22-19-13-16(5-6-21-19)24-9-7-23(4)8-10-24/h5-6,13-15,17-18H,7-12H2,1-4H3,(H,21,22)/t14?,15-,17+,18?/m1/s1
InChIKeyPYGPJEIQBZAFSY-AUCMRZJMSA-N
XLogP3.32
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[(1S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyridin-2-amine?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[(1S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyridin-2-amine (CID 58227229) is 4-(4-methylpiperazin-1-yl)-N-[(1S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyridin-2-amine.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-N-[(1S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyridin-2-amine?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-N-[(1S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyridin-2-amine is CC1C(Nc2cc(N3CCN(C)CC3)ccn2)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-N-[(1S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyridin-2-amine?
The InChIKey is PYGPJEIQBZAFSY-AUCMRZJMSA-N. The full InChI is InChI=1S/C20H32N4/c1-14-17-11-15(20(17,2)3)12-18(14)22-19-13-16(5-6-21-19)24-9-7-23(4)8-10-24/h5-6,13-15,17-18H,7-12H2,1-4H3,(H,21,22)/t14?,15-,17+,18?/m1/s1.
What are the key properties of 4-(4-methylpiperazin-1-yl)-N-[(1S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyridin-2-amine?
4-(4-methylpiperazin-1-yl)-N-[(1S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyridin-2-amine has a molecular weight of 328.50 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-N-[(1S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]pyridin-2-amine is sourced from PubChem (CID 58227229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).